Molecule SMILES: O=C1C2C=CC3CC2C13
Rotational constants A, B, C (GHz): 3.02216, 1.8398, 1.59863
Dipole moment mu (Debye): 3.0996
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 888.6257
Zero-point vibrational energy (Hartree): 0.138613
Internal energy at 0 K (Hartree): -384.67636
Internal energy at 298.15 K (Hartree): -384.670056
Enthalpy at 298.15 K (Hartree): -384.669112
Free energy at 298.15 K (Hartree): -384.706745
Heat capacity at 298.15 K (cal/mol K): 26.676
Atomization energy at 0 K (kcal/mol): -1779.252196289
Atomization energy at 298.15 K (kcal/mol): -1790.4067962731
Atomization enthalpy at 298.15 K (kcal/mol): -1799.889712281
Atomization free energy at 298.15 K (kcal/mol): -1662.435120849