Molecule SMILES: COC1CC1C(C)C#N
Rotational constants A, B, C (GHz): 2.75828, 1.03721, 0.85828
Dipole moment mu (Debye): 4.8442
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1398.414
Zero-point vibrational energy (Hartree): 0.169129
Internal energy at 0 K (Hartree): -403.139665
Internal energy at 298.15 K (Hartree): -403.129638
Enthalpy at 298.15 K (Hartree): -403.128694
Free energy at 298.15 K (Hartree): -403.175145
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1920.690842362
Atomization energy at 298.15 K (kcal/mol): -1932.1742570621
Atomization enthalpy at 298.15 K (kcal/mol): -1943.436161085
Atomization free energy at 298.15 K (kcal/mol): -1786.7063757