Molecule SMILES: OC1C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 4.82057, 1.89968, 1.63427
Dipole moment mu (Debye): 3.7444
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 759.2246
Zero-point vibrational energy (Hartree): 0.095636
Internal energy at 0 K (Hartree): -398.542874
Internal energy at 298.15 K (Hartree): -398.536642
Enthalpy at 298.15 K (Hartree): -398.535698
Free energy at 298.15 K (Hartree): -398.573121
Heat capacity at 298.15 K (cal/mol K): 23.94
Atomization energy at 0 K (kcal/mol): -1314.3991766701
Atomization energy at 298.15 K (kcal/mol): -1322.0428637991
Atomization enthalpy at 298.15 K (kcal/mol): -1329.154423296
Atomization free energy at 298.15 K (kcal/mol): -1226.1149354601