Molecule SMILES: O=CCC12CC1C=CC2
Rotational constants A, B, C (GHz): 3.8283, 1.05303, 0.92668
Dipole moment mu (Debye): 2.6344
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1276.1295
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -385.897904
Internal energy at 298.15 K (Hartree): -385.889653
Enthalpy at 298.15 K (Hartree): -385.888709
Free energy at 298.15 K (Hartree): -385.931523
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1917.930430271
Atomization energy at 298.15 K (kcal/mol): -1929.6403757201
Atomization enthalpy at 298.15 K (kcal/mol): -1940.309283738
Atomization free energy at 298.15 K (kcal/mol): -1789.771757165