Molecule SMILES: CC([NH3+])(C1CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.34245, 1.34124, 1.24462
Dipole moment mu (Debye): 3.4219
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1110.1464
Zero-point vibrational energy (Hartree): 0.146784
Internal energy at 0 K (Hartree): -476.233632
Internal energy at 298.15 K (Hartree): -476.224528
Enthalpy at 298.15 K (Hartree): -476.223584
Free energy at 298.15 K (Hartree): -476.267552
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1706.6468949531
Atomization energy at 298.15 K (kcal/mol): -1716.9311399541
Atomization enthalpy at 298.15 K (kcal/mol): -1727.0070519671
Atomization free energy at 298.15 K (kcal/mol): -1584.5424286791