Molecule SMILES: CC1=CNC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.24071, 1.67568, 1.05381
Dipole moment mu (Debye): 3.3166
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1111.4222
Zero-point vibrational energy (Hartree): 0.12312
Internal energy at 0 K (Hartree): -437.943986
Internal energy at 298.15 K (Hartree): -437.935348
Enthalpy at 298.15 K (Hartree): -437.934404
Free energy at 298.15 K (Hartree): -437.977595
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1661.909895816
Atomization energy at 298.15 K (kcal/mol): -1670.710082032
Atomization enthalpy at 298.15 K (kcal/mol): -1679.600002035
Atomization free energy at 298.15 K (kcal/mol): -1553.237259687