Molecule SMILES: OCC12CC(O1)C(O)C2
Rotational constants A, B, C (GHz): 2.89601, 1.35258, 1.16844
Dipole moment mu (Debye): 2.1535
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1109.343
Zero-point vibrational energy (Hartree): 0.160099
Internal energy at 0 K (Hartree): -460.136918
Internal energy at 298.15 K (Hartree): -460.128846
Enthalpy at 298.15 K (Hartree): -460.127902
Free energy at 298.15 K (Hartree): -460.169472
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1794.5621608711
Atomization energy at 298.15 K (kcal/mol): -1806.3831754131
Atomization enthalpy at 298.15 K (kcal/mol): -1817.0520834311
Atomization free energy at 298.15 K (kcal/mol): -1665.223143336