Molecule SMILES: O=CC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.58367, 1.1476, 1.00557
Dipole moment mu (Debye): 3.1637
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1222.6443
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -385.861583
Internal energy at 298.15 K (Hartree): -385.853445
Enthalpy at 298.15 K (Hartree): -385.8525
Free energy at 298.15 K (Hartree): -385.894313
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1895.138675882
Atomization energy at 298.15 K (kcal/mol): -1906.9195298481
Atomization enthalpy at 298.15 K (kcal/mol): -1917.587810357
Atomization free energy at 298.15 K (kcal/mol): -1766.4221472751