Molecule SMILES: CC1CC(O)C1(C)C
Rotational constants A, B, C (GHz): 2.5013, 1.80169, 1.44968
Dipole moment mu (Debye): 1.4962
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1019.9059
Zero-point vibrational energy (Hartree): 0.198464
Internal energy at 0 K (Hartree): -350.206431
Internal energy at 298.15 K (Hartree): -350.196981
Enthalpy at 298.15 K (Hartree): -350.196037
Free energy at 298.15 K (Hartree): -350.239473
Heat capacity at 298.15 K (cal/mol K): 36.298
Atomization energy at 0 K (kcal/mol): -2014.696710634
Atomization energy at 298.15 K (kcal/mol): -2028.3193035151
Atomization enthalpy at 298.15 K (kcal/mol): -2040.767827057
Atomization free energy at 298.15 K (kcal/mol): -1868.561159696