Molecule SMILES: OC12CC1OCOC2=O
Rotational constants A, B, C (GHz): 2.35032, 2.00678, 1.30428
Dipole moment mu (Debye): 2.1171
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 945.3591
Zero-point vibrational energy (Hartree): 0.112616
Internal energy at 0 K (Hartree): -494.907511
Internal energy at 298.15 K (Hartree): -494.90002
Enthalpy at 298.15 K (Hartree): -494.899075
Free energy at 298.15 K (Hartree): -494.939443
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1514.6165907731
Atomization energy at 298.15 K (kcal/mol): -1523.247349559
Atomization enthalpy at 298.15 K (kcal/mol): -1531.543646048
Atomization free energy at 298.15 K (kcal/mol): -1411.373162512