Molecule SMILES: CC12OC3C(OC13)C2=O
Rotational constants A, B, C (GHz): 2.43475, 2.1177, 1.64186
Dipole moment mu (Debye): 2.5559
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 864.219
Zero-point vibrational energy (Hartree): 0.111931
Internal energy at 0 K (Hartree): -457.713158
Internal energy at 298.15 K (Hartree): -457.706179
Enthalpy at 298.15 K (Hartree): -457.705235
Free energy at 298.15 K (Hartree): -457.744415
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1529.3341868591
Atomization energy at 298.15 K (kcal/mol): -1538.286857762
Atomization enthalpy at 298.15 K (kcal/mol): -1546.58378176
Atomization free energy at 298.15 K (kcal/mol): -1425.9232136951