Molecule SMILES: CC12C=CC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.10906, 1.972, 1.4682
Dipole moment mu (Debye): 0.5386
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 935.4032
Zero-point vibrational energy (Hartree): 0.16105
Internal energy at 0 K (Hartree): -348.71159
Internal energy at 298.15 K (Hartree): -348.704798
Enthalpy at 298.15 K (Hartree): -348.703854
Free energy at 298.15 K (Hartree): -348.742066
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1937.692571208
Atomization energy at 298.15 K (kcal/mol): -1950.3186797971
Atomization enthalpy at 298.15 K (kcal/mol): -1960.987587815
Atomization free energy at 298.15 K (kcal/mol): -1807.8176609871