Molecule SMILES: OC12C=C3CC4C1C2C34
Rotational constants A, B, C (GHz): 3.69133, 1.80159, 1.57944
Dipole moment mu (Debye): 1.0115
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 870.3473
Zero-point vibrational energy (Hartree): 0.136786
Internal energy at 0 K (Hartree): -384.58027
Internal energy at 298.15 K (Hartree): -384.573882
Enthalpy at 298.15 K (Hartree): -384.572938
Free energy at 298.15 K (Hartree): -384.610393
Heat capacity at 298.15 K (cal/mol K): 27.83
Atomization energy at 0 K (kcal/mol): -1718.954856479
Atomization energy at 298.15 K (kcal/mol): -1730.0567457071
Atomization enthalpy at 298.15 K (kcal/mol): -1739.539661715
Atomization free energy at 298.15 K (kcal/mol): -1601.973373681