Molecule SMILES: C1CC1C12CC1OCC2
Rotational constants A, B, C (GHz): 3.39326, 1.19699, 1.09294
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1204.3245
Zero-point vibrational energy (Hartree): 0.184046
Internal energy at 0 K (Hartree): -387.06204
Internal energy at 298.15 K (Hartree): -387.053958
Enthalpy at 298.15 K (Hartree): -387.053014
Free energy at 298.15 K (Hartree): -387.095032
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -2020.5846275811
Atomization energy at 298.15 K (kcal/mol): -2034.1777275391
Atomization enthalpy at 298.15 K (kcal/mol): -2046.032627567
Atomization free energy at 298.15 K (kcal/mol): -1878.6615445601