Molecule SMILES: CC1CC=CN1C(N)=O
Rotational constants A, B, C (GHz): 2.69149, 1.45656, 1.03713
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1171.0691
Zero-point vibrational energy (Hartree): 0.160585
Internal energy at 0 K (Hartree): -419.264907
Internal energy at 298.15 K (Hartree): -419.256077
Enthalpy at 298.15 K (Hartree): -419.255133
Free energy at 298.15 K (Hartree): -419.298482
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1850.677153196
Atomization energy at 298.15 K (kcal/mol): -1862.0225159161
Atomization enthalpy at 298.15 K (kcal/mol): -1872.691423934
Atomization free energy at 298.15 K (kcal/mol): -1721.874655856