Molecule SMILES: CC(=O)C(=O)COC
Rotational constants A, B, C (GHz): 4.75449, 1.09148, 0.90259
Dipole moment mu (Debye): 0.9346
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1259.6819
Zero-point vibrational energy (Hartree): 0.125907
Internal energy at 0 K (Hartree): -420.890457
Internal energy at 298.15 K (Hartree): -420.880865
Enthalpy at 298.15 K (Hartree): -420.879921
Free energy at 298.15 K (Hartree): -420.926116
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1544.0963360841
Atomization energy at 298.15 K (kcal/mol): -1552.297251205
Atomization enthalpy at 298.15 K (kcal/mol): -1561.187798717
Atomization free energy at 298.15 K (kcal/mol): -1439.203814171