Molecule SMILES: CCC12CC=CC1C2C
Rotational constants A, B, C (GHz): 2.42759, 1.38207, 1.17985
Dipole moment mu (Debye): 0.2021
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1216.025
Zero-point vibrational energy (Hartree): 0.206053
Internal energy at 0 K (Hartree): -351.164708
Internal energy at 298.15 K (Hartree): -351.155551
Enthalpy at 298.15 K (Hartree): -351.154607
Free energy at 298.15 K (Hartree): -351.198179
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -2221.3429544421
Atomization energy at 298.15 K (kcal/mol): -2236.0392152221
Atomization enthalpy at 298.15 K (kcal/mol): -2249.08010726
Atomization free energy at 298.15 K (kcal/mol): -2066.605510132