Molecule SMILES: CN=C1CC=CN1C=O
Rotational constants A, B, C (GHz): 1.98133, 1.82264, 0.96068
Dipole moment mu (Debye): 1.7696
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1185.5112
Zero-point vibrational energy (Hartree): 0.135977
Internal energy at 0 K (Hartree): -418.042225
Internal energy at 298.15 K (Hartree): -418.033736
Enthalpy at 298.15 K (Hartree): -418.032792
Free energy at 298.15 K (Hartree): -418.07648
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1711.284813972
Atomization energy at 298.15 K (kcal/mol): -1721.067051773
Atomization enthalpy at 298.15 K (kcal/mol): -1730.549967781
Atomization free energy at 298.15 K (kcal/mol): -1596.279984524