Molecule SMILES: O=CC1=CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.25649, 1.25285, 1.09161
Dipole moment mu (Debye): 3.5379
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1105.6538
Zero-point vibrational energy (Hartree): 0.137489
Internal energy at 0 K (Hartree): -384.650159
Internal energy at 298.15 K (Hartree): -384.643404
Enthalpy at 298.15 K (Hartree): -384.64246
Free energy at 298.15 K (Hartree): -384.681461
Heat capacity at 298.15 K (cal/mol K): 27.037
Atomization energy at 0 K (kcal/mol): -1762.81083298
Atomization energy at 298.15 K (kcal/mol): -1773.6824264051
Atomization enthalpy at 298.15 K (kcal/mol): -1783.165342413
Atomization free energy at 298.15 K (kcal/mol): -1646.5691832931