Molecule SMILES: CC1([NH3+])C(O)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.27439, 1.38114, 1.15392
Dipole moment mu (Debye): 13.997
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1135.6626
Zero-point vibrational energy (Hartree): 0.145981
Internal energy at 0 K (Hartree): -476.177957
Internal energy at 298.15 K (Hartree): -476.168787
Enthalpy at 298.15 K (Hartree): -476.167843
Free energy at 298.15 K (Hartree): -476.211846
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1671.7103313781
Atomization energy at 298.15 K (kcal/mol): -1681.9531607851
Atomization enthalpy at 298.15 K (kcal/mol): -1692.0290727981
Atomization free energy at 298.15 K (kcal/mol): -1549.586412325