Molecule SMILES: COC(CO)CC(C)=O
Rotational constants A, B, C (GHz): 1.99592, 1.18698, 0.88001
Dipole moment mu (Debye): 4.0948
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1397.3191
Zero-point vibrational energy (Hartree): 0.179103
Internal energy at 0 K (Hartree): -461.368248
Internal energy at 298.15 K (Hartree): -461.357306
Enthalpy at 298.15 K (Hartree): -461.356362
Free energy at 298.15 K (Hartree): -461.405222
Heat capacity at 298.15 K (cal/mol K): 38.281
Atomization energy at 0 K (kcal/mol): -1939.3811979271
Atomization energy at 298.15 K (kcal/mol): -1951.178367127
Atomization enthalpy at 298.15 K (kcal/mol): -1963.033267155
Atomization free energy at 298.15 K (kcal/mol): -1799.4448084