Molecule SMILES: CC1=CC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.42354, 1.70321, 1.36659
Dipole moment mu (Debye): 0.4979
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 988.3768
Zero-point vibrational energy (Hartree): 0.161325
Internal energy at 0 K (Hartree): -348.714204
Internal energy at 298.15 K (Hartree): -348.707356
Enthalpy at 298.15 K (Hartree): -348.706412
Free energy at 298.15 K (Hartree): -348.745001
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1939.332879734
Atomization energy at 298.15 K (kcal/mol): -1951.9238478191
Atomization enthalpy at 298.15 K (kcal/mol): -1962.592755837
Atomization free energy at 298.15 K (kcal/mol): -1809.6593999021