Molecule SMILES: OC(CNC=O)C1CC1
Rotational constants A, B, C (GHz): 4.36024, 0.71971, 0.66494
Dipole moment mu (Debye): 3.4133
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1693.6749
Zero-point vibrational energy (Hartree): 0.170529
Internal energy at 0 K (Hartree): -440.293946
Internal energy at 298.15 K (Hartree): -440.284253
Enthalpy at 298.15 K (Hartree): -440.283308
Free energy at 298.15 K (Hartree): -440.329725
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1880.827705628
Atomization energy at 298.15 K (kcal/mol): -1892.520080825
Atomization enthalpy at 298.15 K (kcal/mol): -1903.781357339
Atomization free energy at 298.15 K (kcal/mol): -1746.774840485