Molecule SMILES: CCCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.01319, 1.00014, 0.95239
Dipole moment mu (Debye): 1.5461
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1354.7025
Zero-point vibrational energy (Hartree): 0.182299
Internal energy at 0 K (Hartree): -387.051265
Internal energy at 298.15 K (Hartree): -387.042739
Enthalpy at 298.15 K (Hartree): -387.041795
Free energy at 298.15 K (Hartree): -387.084725
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -2013.8232181061
Atomization energy at 298.15 K (kcal/mol): -2027.1377040681
Atomization enthalpy at 298.15 K (kcal/mol): -2038.992604096
Atomization free energy at 298.15 K (kcal/mol): -1872.1938092971