Molecule SMILES: CC1C2CC3C4C3C2C14
Rotational constants A, B, C (GHz): 2.90179, 1.82126, 1.68772
Dipole moment mu (Debye): 0.1434
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 939.4342
Zero-point vibrational energy (Hartree): 0.185859
Internal energy at 0 K (Hartree): -349.923375
Internal energy at 298.15 K (Hartree): -349.916564
Enthalpy at 298.15 K (Hartree): -349.915619
Free energy at 298.15 K (Hartree): -349.954123
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -2070.2469448591
Atomization energy at 298.15 K (kcal/mol): -2084.6382362651
Atomization enthalpy at 298.15 K (kcal/mol): -2096.492508784
Atomization free energy at 298.15 K (kcal/mol): -1927.171755314