Molecule SMILES: CC(O)C(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.28162, 1.40399, 1.10912
Dipole moment mu (Debye): 4.7253
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1176.4949
Zero-point vibrational energy (Hartree): 0.169601
Internal energy at 0 K (Hartree): -477.464906
Internal energy at 298.15 K (Hartree): -477.454996
Enthalpy at 298.15 K (Hartree): -477.454052
Free energy at 298.15 K (Hartree): -477.499155
Heat capacity at 298.15 K (cal/mol K): 37.462
Atomization energy at 0 K (kcal/mol): -1851.4307915051
Atomization energy at 298.15 K (kcal/mol): -1862.9863697401
Atomization enthalpy at 298.15 K (kcal/mol): -1874.248273763
Atomization free energy at 298.15 K (kcal/mol): -1716.16181392