Molecule SMILES: OCC12CC(OC1)C2O
Rotational constants A, B, C (GHz): 2.71328, 1.38675, 1.24101
Dipole moment mu (Debye): 1.9418
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1084.0309
Zero-point vibrational energy (Hartree): 0.160034
Internal energy at 0 K (Hartree): -460.130881
Internal energy at 298.15 K (Hartree): -460.12267
Enthalpy at 298.15 K (Hartree): -460.121725
Free energy at 298.15 K (Hartree): -460.163562
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1790.7738890381
Atomization energy at 298.15 K (kcal/mol): -1802.5076798291
Atomization enthalpy at 298.15 K (kcal/mol): -1813.1759603381
Atomization free energy at 298.15 K (kcal/mol): -1661.514565146