Molecule SMILES: CC1CC2CC(O)(C2)C1
Rotational constants A, B, C (GHz): 2.66823, 1.42368, 1.12769
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1188.9392
Zero-point vibrational energy (Hartree): 0.207571
Internal energy at 0 K (Hartree): -388.300691
Internal energy at 298.15 K (Hartree): -388.292214
Enthalpy at 298.15 K (Hartree): -388.29127
Free energy at 298.15 K (Hartree): -388.333026
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -2169.997658026
Atomization energy at 298.15 K (kcal/mol): -2185.1199974171
Atomization enthalpy at 298.15 K (kcal/mol): -2198.160889455
Atomization free energy at 298.15 K (kcal/mol): -2014.2913398201