Molecule SMILES: COCC(OC)C=O
Rotational constants A, B, C (GHz): 2.29524, 1.6746, 1.13507
Dipole moment mu (Debye): 3.0129
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1101.3185
Zero-point vibrational energy (Hartree): 0.149968
Internal energy at 0 K (Hartree): -422.053244
Internal energy at 298.15 K (Hartree): -422.043452
Enthalpy at 298.15 K (Hartree): -422.042508
Free energy at 298.15 K (Hartree): -422.088716
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1645.9040237531
Atomization energy at 298.15 K (kcal/mol): -1655.7565425621
Atomization enthalpy at 298.15 K (kcal/mol): -1665.833082084
Atomization free energy at 298.15 K (kcal/mol): -1527.523195885