Molecule SMILES: CC1CC2(O1)C1CC2C1
Rotational constants A, B, C (GHz): 4.09203, 1.19092, 1.10107
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1199.8518
Zero-point vibrational energy (Hartree): 0.183235
Internal energy at 0 K (Hartree): -387.033844
Internal energy at 298.15 K (Hartree): -387.025932
Enthalpy at 298.15 K (Hartree): -387.024988
Free energy at 298.15 K (Hartree): -387.066439
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -2002.891383817
Atomization energy at 298.15 K (kcal/mol): -2016.5911603051
Atomization enthalpy at 298.15 K (kcal/mol): -2028.446060333
Atomization free energy at 298.15 K (kcal/mol): -1860.719179723