Molecule SMILES: CC12CC3C=CC1C23C
Rotational constants A, B, C (GHz): 2.38914, 1.74564, 1.50957
Dipole moment mu (Debye): 0.6006
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1032.1867
Zero-point vibrational energy (Hartree): 0.183182
Internal energy at 0 K (Hartree): -349.941766
Internal energy at 298.15 K (Hartree): -349.933609
Enthalpy at 298.15 K (Hartree): -349.932664
Free energy at 298.15 K (Hartree): -349.97372
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -2081.787462878
Atomization energy at 298.15 K (kcal/mol): -2095.3341271701
Atomization enthalpy at 298.15 K (kcal/mol): -2107.188399689
Atomization free energy at 298.15 K (kcal/mol): -1939.4690491871