Molecule SMILES: OCCC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.23875, 0.99101, 0.87886
Dipole moment mu (Debye): 0.8045
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1353.634
Zero-point vibrational energy (Hartree): 0.158124
Internal energy at 0 K (Hartree): -460.089199
Internal energy at 298.15 K (Hartree): -460.080383
Enthalpy at 298.15 K (Hartree): -460.079438
Free energy at 298.15 K (Hartree): -460.123232
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1764.6180589001
Atomization energy at 298.15 K (kcal/mol): -1775.972206746
Atomization enthalpy at 298.15 K (kcal/mol): -1786.640487255
Atomization free energy at 298.15 K (kcal/mol): -1636.207127176