Molecule SMILES: C1C2CC3CC1C2C=C3
Rotational constants A, B, C (GHz): 2.69178, 1.96255, 1.86092
Dipole moment mu (Debye): 0.1316
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 900.6906
Zero-point vibrational energy (Hartree): 0.188335
Internal energy at 0 K (Hartree): -349.972947
Internal energy at 298.15 K (Hartree): -349.966747
Enthalpy at 298.15 K (Hartree): -349.965803
Free energy at 298.15 K (Hartree): -350.002884
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -2101.353821007
Atomization energy at 298.15 K (kcal/mol): -2116.1285204121
Atomization enthalpy at 298.15 K (kcal/mol): -2127.98342044
Atomization free energy at 298.15 K (kcal/mol): -1957.7697216631