Molecule SMILES: CC12CCC=CCC1O2
Rotational constants A, B, C (GHz): 2.65636, 1.54731, 1.14962
Dipole moment mu (Debye): 1.6575
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1143.8188
Zero-point vibrational energy (Hartree): 0.183434
Internal energy at 0 K (Hartree): -387.09201
Internal energy at 298.15 K (Hartree): -387.083537
Enthalpy at 298.15 K (Hartree): -387.082593
Free energy at 298.15 K (Hartree): -387.124893
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -2039.3910723111
Atomization energy at 298.15 K (kcal/mol): -2052.7388162501
Atomization enthalpy at 298.15 K (kcal/mol): -2064.593716278
Atomization free energy at 298.15 K (kcal/mol): -1897.3995908091