Molecule SMILES: CC1(CC1)C1CC2CC12
Rotational constants A, B, C (GHz): 3.25816, 1.16696, 1.0915
Dipole moment mu (Debye): 0.2243
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1251.8714
Zero-point vibrational energy (Hartree): 0.206532
Internal energy at 0 K (Hartree): -351.112423
Internal energy at 298.15 K (Hartree): -351.103791
Enthalpy at 298.15 K (Hartree): -351.102847
Free energy at 298.15 K (Hartree): -351.145499
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -2188.533646377
Atomization energy at 298.15 K (kcal/mol): -2203.5593493821
Atomization enthalpy at 298.15 K (kcal/mol): -2216.60024142
Atomization free energy at 298.15 K (kcal/mol): -2033.548336012