Molecule SMILES: CC(OCC=O)C=O
Rotational constants A, B, C (GHz): 6.22831, 0.82946, 0.75394
Dipole moment mu (Debye): 0.9872
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1415.3502
Zero-point vibrational energy (Hartree): 0.125324
Internal energy at 0 K (Hartree): -420.878689
Internal energy at 298.15 K (Hartree): -420.869206
Enthalpy at 298.15 K (Hartree): -420.868262
Free energy at 298.15 K (Hartree): -420.914554
Heat capacity at 298.15 K (cal/mol K): 31.014
Atomization energy at 0 K (kcal/mol): -1536.7118101721
Atomization energy at 298.15 K (kcal/mol): -1544.9811237741
Atomization enthalpy at 298.15 K (kcal/mol): -1553.871671286
Atomization free energy at 298.15 K (kcal/mol): -1431.948555113