Molecule SMILES: [NH3+]C1(CC1O)C([O-])=O
Rotational constants A, B, C (GHz): 3.46433, 1.64513, 1.35124
Dipole moment mu (Debye): 5.3972
Isotropic polarizability alpha (Bohr^3): 57.41
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 912.508
Zero-point vibrational energy (Hartree): 0.118593
Internal energy at 0 K (Hartree): -436.951573
Internal energy at 298.15 K (Hartree): -436.943601
Enthalpy at 298.15 K (Hartree): -436.942656
Free energy at 298.15 K (Hartree): -436.983758
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1433.8430047841
Atomization energy at 298.15 K (kcal/mol): -1442.171304232
Atomization enthalpy at 298.15 K (kcal/mol): -1450.4682282301
Atomization free energy at 298.15 K (kcal/mol): -1333.1478905721