Molecule SMILES: OC1C23CCC12OCC3
Rotational constants A, B, C (GHz): 2.74515, 1.58427, 1.49937
Dipole moment mu (Debye): 0.613
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 989.3941
Zero-point vibrational energy (Hartree): 0.160283
Internal energy at 0 K (Hartree): -422.976135
Internal energy at 298.15 K (Hartree): -422.968413
Enthalpy at 298.15 K (Hartree): -422.967469
Free energy at 298.15 K (Hartree): -423.00789
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1830.3452340871
Atomization energy at 298.15 K (kcal/mol): -1842.3865042881
Atomization enthalpy at 298.15 K (kcal/mol): -1853.055412306
Atomization free energy at 298.15 K (kcal/mol): -1700.7608605331