Molecule SMILES: CC(COCCO)C=O
Rotational constants A, B, C (GHz): 3.65313, 0.67524, 0.59514
Dipole moment mu (Debye): 1.436
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1851.7825
Zero-point vibrational energy (Hartree): 0.179138
Internal energy at 0 K (Hartree): -461.360361
Internal energy at 298.15 K (Hartree): -461.349436
Enthalpy at 298.15 K (Hartree): -461.348492
Free energy at 298.15 K (Hartree): -461.398029
Heat capacity at 298.15 K (cal/mol K): 37.497
Atomization energy at 0 K (kcal/mol): -1934.4320344441
Atomization energy at 298.15 K (kcal/mol): -1946.2398712971
Atomization enthalpy at 298.15 K (kcal/mol): -1958.094771325
Atomization free energy at 298.15 K (kcal/mol): -1794.931136163