Molecule SMILES: CC1CC(CC#N)C1O
Rotational constants A, B, C (GHz): 3.39665, 0.92148, 0.80249
Dipole moment mu (Debye): 3.7447
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1451.5073
Zero-point vibrational energy (Hartree): 0.170026
Internal energy at 0 K (Hartree): -403.156165
Internal energy at 298.15 K (Hartree): -403.146455
Enthalpy at 298.15 K (Hartree): -403.145511
Free energy at 298.15 K (Hartree): -403.191303
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -1931.0447408621
Atomization energy at 298.15 K (kcal/mol): -1942.7270759151
Atomization enthalpy at 298.15 K (kcal/mol): -1953.988979938
Atomization free energy at 298.15 K (kcal/mol): -1796.8456661221