Molecule SMILES: OC1CC2CC3(O)C2C13
Rotational constants A, B, C (GHz): 2.65341, 1.68233, 1.40012
Dipole moment mu (Debye): 2.1582
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 993.1243
Zero-point vibrational energy (Hartree): 0.160507
Internal energy at 0 K (Hartree): -422.999333
Internal energy at 298.15 K (Hartree): -422.99172
Enthalpy at 298.15 K (Hartree): -422.990776
Free energy at 298.15 K (Hartree): -423.030882
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1844.902187869
Atomization energy at 298.15 K (kcal/mol): -1857.011856551
Atomization enthalpy at 298.15 K (kcal/mol): -1867.680764569
Atomization free energy at 298.15 K (kcal/mol): -1715.1885474611