Molecule SMILES: CN=C1CCN1C=O
Rotational constants A, B, C (GHz): 2.50376, 2.23275, 1.20708
Dipole moment mu (Debye): 3.6015
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 974.1869
Zero-point vibrational energy (Hartree): 0.130314
Internal energy at 0 K (Hartree): -379.935882
Internal energy at 298.15 K (Hartree): -379.927813
Enthalpy at 298.15 K (Hartree): -379.926868
Free energy at 298.15 K (Hartree): -379.968747
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1548.401675333
Atomization energy at 298.15 K (kcal/mol): -1557.558286661
Atomization enthalpy at 298.15 K (kcal/mol): -1566.448206664
Atomization free energy at 298.15 K (kcal/mol): -1441.65172678