Molecule SMILES: CCCC12CC1CCO2
Rotational constants A, B, C (GHz): 3.83242, 0.93143, 0.85239
Dipole moment mu (Debye): 1.1889
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1490.3614
Zero-point vibrational energy (Hartree): 0.206277
Internal energy at 0 K (Hartree): -388.292225
Internal energy at 298.15 K (Hartree): -388.283015
Enthalpy at 298.15 K (Hartree): -388.282071
Free energy at 298.15 K (Hartree): -388.326435
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -2164.685166832
Atomization energy at 298.15 K (kcal/mol): -2179.3475421261
Atomization enthalpy at 298.15 K (kcal/mol): -2192.388434164
Atomization free energy at 298.15 K (kcal/mol): -2010.1554280011