Molecule SMILES: CC1(CC1)C12CC1CC2
Rotational constants A, B, C (GHz): 2.97926, 1.29402, 1.15516
Dipole moment mu (Debye): 0.2644
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1206.2316
Zero-point vibrational energy (Hartree): 0.206126
Internal energy at 0 K (Hartree): -351.118586
Internal energy at 298.15 K (Hartree): -351.109781
Enthalpy at 298.15 K (Hartree): -351.108837
Free energy at 298.15 K (Hartree): -351.15198
Heat capacity at 298.15 K (cal/mol K): 35.241
Atomization energy at 0 K (kcal/mol): -2192.400984344
Atomization energy at 298.15 K (kcal/mol): -2207.3181282921
Atomization enthalpy at 298.15 K (kcal/mol): -2220.35902033
Atomization free energy at 298.15 K (kcal/mol): -2037.615221841