Molecule SMILES: CC1CN=C(N)C1=NO
Rotational constants A, B, C (GHz): 2.27885, 1.59378, 1.01991
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1172.1984
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -435.252609
Internal energy at 298.15 K (Hartree): -435.243582
Enthalpy at 298.15 K (Hartree): -435.242637
Free energy at 298.15 K (Hartree): -435.286713
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1694.35587617
Atomization energy at 298.15 K (kcal/mol): -1704.688439364
Atomization enthalpy at 298.15 K (kcal/mol): -1714.763723868
Atomization free energy at 298.15 K (kcal/mol): -1572.262705058