Molecule SMILES: COCC(COC)C=O
Rotational constants A, B, C (GHz): 2.92106, 0.77998, 0.64199
Dipole moment mu (Debye): 4.5668
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1782.0977
Zero-point vibrational energy (Hartree): 0.1782
Internal energy at 0 K (Hartree): -461.342248
Internal energy at 298.15 K (Hartree): -461.330966
Enthalpy at 298.15 K (Hartree): -461.330022
Free energy at 298.15 K (Hartree): -461.380175
Heat capacity at 298.15 K (cal/mol K): 37.436
Atomization energy at 0 K (kcal/mol): -1923.0659639271
Atomization energy at 298.15 K (kcal/mol): -1934.6497800671
Atomization enthalpy at 298.15 K (kcal/mol): -1946.504680095
Atomization free energy at 298.15 K (kcal/mol): -1783.7275904771