Molecule SMILES: C1C2CC3=COC=C3C12
Rotational constants A, B, C (GHz): 3.92087, 1.52054, 1.19837
Dipole moment mu (Debye): 1.2934
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1012.9692
Zero-point vibrational energy (Hartree): 0.139603
Internal energy at 0 K (Hartree): -384.709614
Internal energy at 298.15 K (Hartree): -384.703214
Enthalpy at 298.15 K (Hartree): -384.70227
Free energy at 298.15 K (Hartree): -384.740198
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1800.119380575
Atomization energy at 298.15 K (kcal/mol): -1811.2137396951
Atomization enthalpy at 298.15 K (kcal/mol): -1820.696655703
Atomization free energy at 298.15 K (kcal/mol): -1683.4271794261