Molecule SMILES: CC1CC(O)C=C1C#N
Rotational constants A, B, C (GHz): 2.72695, 1.19184, 0.88962
Dipole moment mu (Debye): 3.9813
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1291.0888
Zero-point vibrational energy (Hartree): 0.147683
Internal energy at 0 K (Hartree): -401.981139
Internal energy at 298.15 K (Hartree): -401.972201
Enthalpy at 298.15 K (Hartree): -401.971257
Free energy at 298.15 K (Hartree): -402.014949
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1821.5569705421
Atomization energy at 298.15 K (kcal/mol): -1831.946637055
Atomization enthalpy at 298.15 K (kcal/mol): -1842.022549068
Atomization free energy at 298.15 K (kcal/mol): -1699.895525622