Molecule SMILES: CC1CCCC2CC12O
Rotational constants A, B, C (GHz): 2.09846, 1.71116, 1.17149
Dipole moment mu (Debye): 1.2052
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1167.014
Zero-point vibrational energy (Hartree): 0.206947
Internal energy at 0 K (Hartree): -388.300203
Internal energy at 298.15 K (Hartree): -388.291288
Enthalpy at 298.15 K (Hartree): -388.290344
Free energy at 298.15 K (Hartree): -388.33306
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -2169.6914336341
Atomization energy at 298.15 K (kcal/mol): -2184.5389240831
Atomization enthalpy at 298.15 K (kcal/mol): -2197.579816121
Atomization free energy at 298.15 K (kcal/mol): -2014.3126751261