Molecule SMILES: CN1C2CC1C21CC1O
Rotational constants A, B, C (GHz): 3.02332, 1.3714, 1.13325
Dipole moment mu (Debye): 0.8852
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1139.1292
Zero-point vibrational energy (Hartree): 0.169915
Internal energy at 0 K (Hartree): -403.034807
Internal energy at 298.15 K (Hartree): -403.026313
Enthalpy at 298.15 K (Hartree): -403.025368
Free energy at 298.15 K (Hartree): -403.067496
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1854.89150364
Atomization energy at 298.15 K (kcal/mol): -1867.3368896371
Atomization enthalpy at 298.15 K (kcal/mol): -1878.598166151
Atomization free energy at 298.15 K (kcal/mol): -1719.155659359