Molecule SMILES: OC(CNC=O)C1CO1
Rotational constants A, B, C (GHz): 3.22547, 0.80983, 0.68066
Dipole moment mu (Debye): 4.8194
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1600.9063
Zero-point vibrational energy (Hartree): 0.146075
Internal energy at 0 K (Hartree): -476.213685
Internal energy at 298.15 K (Hartree): -476.204017
Enthalpy at 298.15 K (Hartree): -476.203072
Free energy at 298.15 K (Hartree): -476.249915
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1694.12997293
Atomization energy at 298.15 K (kcal/mol): -1704.060302855
Atomization enthalpy at 298.15 K (kcal/mol): -1714.135587359
Atomization free energy at 298.15 K (kcal/mol): -1573.475052446