Molecule SMILES: CC1CC2CC1C21CC1
Rotational constants A, B, C (GHz): 2.4529, 1.65553, 1.32871
Dipole moment mu (Debye): 0.0923
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3613
Electronic spatial extent r2 (Bohr^2): 1102.0986
Zero-point vibrational energy (Hartree): 0.207984
Internal energy at 0 K (Hartree): -351.134504
Internal energy at 298.15 K (Hartree): -351.126499
Enthalpy at 298.15 K (Hartree): -351.125554
Free energy at 298.15 K (Hartree): -351.166381
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -2202.389672606
Atomization energy at 298.15 K (kcal/mol): -2217.8088237541
Atomization enthalpy at 298.15 K (kcal/mol): -2230.849088283
Atomization free energy at 298.15 K (kcal/mol): -2046.6519789501