Molecule SMILES: CC1=CC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.7739, 1.62498, 1.4384
Dipole moment mu (Debye): 0.3065
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 969.014
Zero-point vibrational energy (Hartree): 0.161576
Internal energy at 0 K (Hartree): -348.713021
Internal energy at 298.15 K (Hartree): -348.706358
Enthalpy at 298.15 K (Hartree): -348.705414
Free energy at 298.15 K (Hartree): -348.743695
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1938.5905365871
Atomization energy at 298.15 K (kcal/mol): -1951.2975938371
Atomization enthalpy at 298.15 K (kcal/mol): -1961.966501855
Atomization free energy at 298.15 K (kcal/mol): -1808.8398731481