Molecule SMILES: CC([NH3+])C1(CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.3851, 1.53188, 1.07594
Dipole moment mu (Debye): 13.6173
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1130.0996
Zero-point vibrational energy (Hartree): 0.146336
Internal energy at 0 K (Hartree): -476.169378
Internal energy at 298.15 K (Hartree): -476.160297
Enthalpy at 298.15 K (Hartree): -476.159353
Free energy at 298.15 K (Hartree): -476.203216
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1666.3269316671
Atomization energy at 298.15 K (kcal/mol): -1676.6256093751
Atomization enthalpy at 298.15 K (kcal/mol): -1686.7015213881
Atomization free energy at 298.15 K (kcal/mol): -1544.1710096551