Molecule SMILES: O=C1CC2C=CC3C2C13
Rotational constants A, B, C (GHz): 2.92005, 1.78584, 1.56892
Dipole moment mu (Debye): 3.067
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 905.002
Zero-point vibrational energy (Hartree): 0.138698
Internal energy at 0 K (Hartree): -384.713381
Internal energy at 298.15 K (Hartree): -384.706969
Enthalpy at 298.15 K (Hartree): -384.706025
Free energy at 298.15 K (Hartree): -384.744063
Heat capacity at 298.15 K (cal/mol K): 26.772
Atomization energy at 0 K (kcal/mol): -1802.4832069781
Atomization energy at 298.15 K (kcal/mol): -1813.5700359901
Atomization enthalpy at 298.15 K (kcal/mol): -1823.052951998
Atomization free energy at 298.15 K (kcal/mol): -1685.8525017111