Molecule SMILES: N=CN1CCN=C1C=O
Rotational constants A, B, C (GHz): 2.11074, 1.78634, 0.99607
Dipole moment mu (Debye): 6.059
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1139.584
Zero-point vibrational energy (Hartree): 0.124863
Internal energy at 0 K (Hartree): -434.079207
Internal energy at 298.15 K (Hartree): -434.070668
Enthalpy at 298.15 K (Hartree): -434.069723
Free energy at 298.15 K (Hartree): -434.113575
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1585.887180466
Atomization energy at 298.15 K (kcal/mol): -1594.748862564
Atomization enthalpy at 298.15 K (kcal/mol): -1603.638155058
Atomization free energy at 298.15 K (kcal/mol): -1477.330633502