Molecule SMILES: C(CO)COCC=O
Rotational constants A, B, C (GHz): 13.48726, 0.54793, 0.53356
Dipole moment mu (Debye): 3.721
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1961.669
Zero-point vibrational energy (Hartree): 0.15
Internal energy at 0 K (Hartree): -422.062933
Internal energy at 298.15 K (Hartree): -422.052885
Enthalpy at 298.15 K (Hartree): -422.051941
Free energy at 298.15 K (Hartree): -422.099638
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1651.9839584541
Atomization energy at 298.15 K (kcal/mol): -1661.6758349591
Atomization enthalpy at 298.15 K (kcal/mol): -1671.752374481
Atomization free energy at 298.15 K (kcal/mol): -1534.3768491831