Molecule SMILES: CCCC12CC(O1)C2C
Rotational constants A, B, C (GHz): 3.08368, 0.99686, 0.87594
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1470.4516
Zero-point vibrational energy (Hartree): 0.204328
Internal energy at 0 K (Hartree): -388.239699
Internal energy at 298.15 K (Hartree): -388.230078
Enthalpy at 298.15 K (Hartree): -388.229134
Free energy at 298.15 K (Hartree): -388.274423
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -2131.724629098
Atomization energy at 298.15 K (kcal/mol): -2146.1290981931
Atomization enthalpy at 298.15 K (kcal/mol): -2159.169990231
Atomization free energy at 298.15 K (kcal/mol): -1977.5174298931