Molecule SMILES: OCC12CC(O1)C=CC2
Rotational constants A, B, C (GHz): 3.18854, 1.4401, 1.25728
Dipole moment mu (Debye): 2.0716
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1054.2174
Zero-point vibrational energy (Hartree): 0.160621
Internal energy at 0 K (Hartree): -423.00985
Internal energy at 298.15 K (Hartree): -423.002184
Enthalpy at 298.15 K (Hartree): -423.00124
Free energy at 298.15 K (Hartree): -423.041778
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1851.501700022
Atomization energy at 298.15 K (kcal/mol): -1863.5781107271
Atomization enthalpy at 298.15 K (kcal/mol): -1874.247018745
Atomization free energy at 298.15 K (kcal/mol): -1722.0258855251