Molecule SMILES: OCC12CC1(O)CO2
Rotational constants A, B, C (GHz): 3.58753, 1.6128, 1.37504
Dipole moment mu (Debye): 2.4721
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 926.7851
Zero-point vibrational energy (Hartree): 0.128939
Internal energy at 0 K (Hartree): -420.816547
Internal energy at 298.15 K (Hartree): -420.808523
Enthalpy at 298.15 K (Hartree): -420.807579
Free energy at 298.15 K (Hartree): -420.849175
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1497.7171458941
Atomization energy at 298.15 K (kcal/mol): -1506.9019951271
Atomization enthalpy at 298.15 K (kcal/mol): -1515.792542639
Atomization free energy at 298.15 K (kcal/mol): -1390.922644202