Molecule SMILES: CC1(CO1)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.51541, 1.28212, 1.13765
Dipole moment mu (Debye): 3.2044
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1147.049
Zero-point vibrational energy (Hartree): 0.146572
Internal energy at 0 K (Hartree): -476.234745
Internal energy at 298.15 K (Hartree): -476.225413
Enthalpy at 298.15 K (Hartree): -476.224469
Free energy at 298.15 K (Hartree): -476.269369
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1707.3453124701
Atomization energy at 298.15 K (kcal/mol): -1717.4864854191
Atomization enthalpy at 298.15 K (kcal/mol): -1727.562397432
Atomization free energy at 298.15 K (kcal/mol): -1585.682612532