Molecule SMILES: [NH3+]C1CC(O)(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.34626, 1.19638, 1.02645
Dipole moment mu (Debye): 5.7341
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1175.3242
Zero-point vibrational energy (Hartree): 0.148016
Internal energy at 0 K (Hartree): -476.244887
Internal energy at 298.15 K (Hartree): -476.236346
Enthalpy at 298.15 K (Hartree): -476.235402
Free energy at 298.15 K (Hartree): -476.278216
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1713.7095087481
Atomization energy at 298.15 K (kcal/mol): -1724.3470413161
Atomization enthalpy at 298.15 K (kcal/mol): -1734.4229533291
Atomization free energy at 298.15 K (kcal/mol): -1591.234184655