Molecule SMILES: CC1CC2CC(O2)C1C
Rotational constants A, B, C (GHz): 2.47102, 1.63205, 1.2691
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1117.3707
Zero-point vibrational energy (Hartree): 0.207909
Internal energy at 0 K (Hartree): -388.292302
Internal energy at 298.15 K (Hartree): -388.283984
Enthalpy at 298.15 K (Hartree): -388.283039
Free energy at 298.15 K (Hartree): -388.324551
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -2164.7334850251
Atomization energy at 298.15 K (kcal/mol): -2179.9555983471
Atomization enthalpy at 298.15 K (kcal/mol): -2192.995862876
Atomization free energy at 298.15 K (kcal/mol): -2008.9732010451