Molecule SMILES: O=CC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.42418, 1.39632, 1.20265
Dipole moment mu (Debye): 2.5723
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1066.1328
Zero-point vibrational energy (Hartree): 0.160612
Internal energy at 0 K (Hartree): -385.897915
Internal energy at 298.15 K (Hartree): -385.890356
Enthalpy at 298.15 K (Hartree): -385.889412
Free energy at 298.15 K (Hartree): -385.929991
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1917.9373328701
Atomization energy at 298.15 K (kcal/mol): -1930.081514547
Atomization enthalpy at 298.15 K (kcal/mol): -1940.750422565
Atomization free energy at 298.15 K (kcal/mol): -1788.810413377