Molecule SMILES: CC12CC3=CCCC1C23
Rotational constants A, B, C (GHz): 3.3306, 1.54872, 1.2524
Dipole moment mu (Debye): 0.8414
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1075.7024
Zero-point vibrational energy (Hartree): 0.184217
Internal energy at 0 K (Hartree): -349.901303
Internal energy at 298.15 K (Hartree): -349.89368
Enthalpy at 298.15 K (Hartree): -349.892735
Free energy at 298.15 K (Hartree): -349.932701
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -2056.396566211
Atomization energy at 298.15 K (kcal/mol): -2070.2783203091
Atomization enthalpy at 298.15 K (kcal/mol): -2082.132592828
Atomization free energy at 298.15 K (kcal/mol): -1913.7292575161