Molecule SMILES: [NH3+]C1CC2OC12C([O-])=O
Rotational constants A, B, C (GHz): 2.63153, 1.55911, 1.14972
Dipole moment mu (Debye): 5.7264
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1054.7622
Zero-point vibrational energy (Hartree): 0.124598
Internal energy at 0 K (Hartree): -475.007904
Internal energy at 298.15 K (Hartree): -474.999867
Enthalpy at 298.15 K (Hartree): -474.998922
Free energy at 298.15 K (Hartree): -475.040743
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1565.3431633151
Atomization energy at 298.15 K (kcal/mol): -1574.5198549311
Atomization enthalpy at 298.15 K (kcal/mol): -1583.4091474251
Atomization free energy at 298.15 K (kcal/mol): -1455.9313215841