Molecule SMILES: CC1CC2(O)CC=CC12
Rotational constants A, B, C (GHz): 2.34532, 1.68962, 1.23206
Dipole moment mu (Debye): 1.2628
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1104.0088
Zero-point vibrational energy (Hartree): 0.182845
Internal energy at 0 K (Hartree): -387.095683
Internal energy at 298.15 K (Hartree): -387.0872
Enthalpy at 298.15 K (Hartree): -387.086256
Free energy at 298.15 K (Hartree): -387.128342
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -2041.6959128681
Atomization energy at 298.15 K (kcal/mol): -2055.0373817171
Atomization enthalpy at 298.15 K (kcal/mol): -2066.892281745
Atomization free energy at 298.15 K (kcal/mol): -1899.56386935