Molecule SMILES: CC1CC(O)C(C)C1C
Rotational constants A, B, C (GHz): 2.27118, 1.35553, 1.119
Dipole moment mu (Debye): 1.4137
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1273.1558
Zero-point vibrational energy (Hartree): 0.228892
Internal energy at 0 K (Hartree): -389.513988
Internal energy at 298.15 K (Hartree): -389.503769
Enthalpy at 298.15 K (Hartree): -389.502825
Free energy at 298.15 K (Hartree): -389.548364
Heat capacity at 298.15 K (cal/mol K): 39.69
Atomization energy at 0 K (kcal/mol): -2303.500825285
Atomization energy at 298.15 K (kcal/mol): -2319.307149486
Atomization enthalpy at 298.15 K (kcal/mol): -2333.534033534
Atomization free energy at 298.15 K (kcal/mol): -2135.704291176