Molecule SMILES: CC1C2C=CC3C2C13C
Rotational constants A, B, C (GHz): 2.39576, 1.89788, 1.44587
Dipole moment mu (Debye): 0.5139
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1019.7858
Zero-point vibrational energy (Hartree): 0.183351
Internal energy at 0 K (Hartree): -349.936724
Internal energy at 298.15 K (Hartree): -349.928704
Enthalpy at 298.15 K (Hartree): -349.92776
Free energy at 298.15 K (Hartree): -349.96855
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -2078.6235625001
Atomization energy at 298.15 K (kcal/mol): -2092.2561955251
Atomization enthalpy at 298.15 K (kcal/mol): -2104.111095553
Atomization free energy at 298.15 K (kcal/mol): -1936.2248276571