Molecule SMILES: OCC12CC3CC1C23O
Rotational constants A, B, C (GHz): 2.70231, 1.52877, 1.32255
Dipole moment mu (Debye): 2.1501
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1044.7603
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -422.96299
Internal energy at 298.15 K (Hartree): -422.954984
Enthalpy at 298.15 K (Hartree): -422.95404
Free energy at 298.15 K (Hartree): -422.995161
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1822.0966282821
Atomization energy at 298.15 K (kcal/mol): -1833.9596859271
Atomization enthalpy at 298.15 K (kcal/mol): -1844.628593945
Atomization free energy at 298.15 K (kcal/mol): -1692.773298472