Molecule SMILES: CCCC12OC1C1CC21
Rotational constants A, B, C (GHz): 3.90777, 0.95722, 0.88433
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1421.528
Zero-point vibrational energy (Hartree): 0.181348
Internal energy at 0 K (Hartree): -387.020732
Internal energy at 298.15 K (Hartree): -387.011963
Enthalpy at 298.15 K (Hartree): -387.011019
Free energy at 298.15 K (Hartree): -387.05462
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1994.6634858091
Atomization energy at 298.15 K (kcal/mol): -2007.825487084
Atomization enthalpy at 298.15 K (kcal/mol): -2019.680387112
Atomization free energy at 298.15 K (kcal/mol): -1853.302650852