Molecule SMILES: C1CC(=NO)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.35303, 1.62491, 0.97263
Dipole moment mu (Debye): 4.5695
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1142.8162
Zero-point vibrational energy (Hartree): 0.112958
Internal energy at 0 K (Hartree): -416.799583
Internal energy at 298.15 K (Hartree): -416.791343
Enthalpy at 298.15 K (Hartree): -416.790399
Free energy at 298.15 K (Hartree): -416.833239
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1559.367395108
Atomization energy at 298.15 K (kcal/mol): -1567.528777162
Atomization enthalpy at 298.15 K (kcal/mol): -1575.8257011599
Atomization free energy at 298.15 K (kcal/mol): -1457.357649541