Molecule SMILES: CC1(O)C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.75285, 1.66267, 1.46569
Dipole moment mu (Debye): 1.2864
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1009.0211
Zero-point vibrational energy (Hartree): 0.183662
Internal energy at 0 K (Hartree): -387.074579
Internal energy at 298.15 K (Hartree): -387.066662
Enthalpy at 298.15 K (Hartree): -387.065718
Free energy at 298.15 K (Hartree): -387.106203
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -2028.4529629321
Atomization energy at 298.15 K (kcal/mol): -2042.149601875
Atomization enthalpy at 298.15 K (kcal/mol): -2054.004501903
Atomization free energy at 298.15 K (kcal/mol): -1885.671447599