Molecule SMILES: CC(C[NH3+])C(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.01402, 0.97277, 0.87515
Dipole moment mu (Debye): 18.1183
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.159
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1113
Electronic spatial extent r2 (Bohr^2): 1380.2088
Zero-point vibrational energy (Hartree): 0.170291
Internal energy at 0 K (Hartree): -477.380233
Internal energy at 298.15 K (Hartree): -477.370144
Enthalpy at 298.15 K (Hartree): -477.3692
Free energy at 298.15 K (Hartree): -477.415924
Heat capacity at 298.15 K (cal/mol K): 36.159
Atomization energy at 0 K (kcal/mol): -1798.2977219481
Atomization energy at 298.15 K (kcal/mol): -1809.740976072
Atomization enthalpy at 298.15 K (kcal/mol): -1821.0028800951
Atomization free energy at 298.15 K (kcal/mol): -1663.9336123411