Molecule SMILES: CN1CC1(C)C1CC1O
Rotational constants A, B, C (GHz): 3.08639, 1.1068, 1.00787
Dipole moment mu (Debye): 1.293
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1302.86
Zero-point vibrational energy (Hartree): 0.191871
Internal energy at 0 K (Hartree): -404.294043
Internal energy at 298.15 K (Hartree): -404.283965
Enthalpy at 298.15 K (Hartree): -404.283021
Free energy at 298.15 K (Hartree): -404.328835
Heat capacity at 298.15 K (cal/mol K): 37.952
Atomization energy at 0 K (kcal/mol): -2017.22180685
Atomization energy at 298.15 K (kcal/mol): -2030.4503240791
Atomization enthalpy at 298.15 K (kcal/mol): -2042.898220112
Atomization free energy at 298.15 K (kcal/mol): -1869.4346522241