Molecule SMILES: COCC(OC)C(C)=O
Rotational constants A, B, C (GHz): 1.75783, 1.47571, 1.06986
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1276.8863
Zero-point vibrational energy (Hartree): 0.178383
Internal energy at 0 K (Hartree): -461.355065
Internal energy at 298.15 K (Hartree): -461.344013
Enthalpy at 298.15 K (Hartree): -461.343069
Free energy at 298.15 K (Hartree): -461.391621
Heat capacity at 298.15 K (cal/mol K): 38.185
Atomization energy at 0 K (kcal/mol): -1931.1087467801
Atomization energy at 298.15 K (kcal/mol): -1942.8368899901
Atomization enthalpy at 298.15 K (kcal/mol): -1954.6917900181
Atomization free energy at 298.15 K (kcal/mol): -1790.910058491