Molecule SMILES: CC(OC(=O)CO)C=O
Rotational constants A, B, C (GHz): 4.38555, 0.74172, 0.69648
Dipole moment mu (Debye): 0.6387
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1594.122
Zero-point vibrational energy (Hartree): 0.131575
Internal energy at 0 K (Hartree): -496.137466
Internal energy at 298.15 K (Hartree): -496.127199
Enthalpy at 298.15 K (Hartree): -496.126255
Free energy at 298.15 K (Hartree): -496.174436
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1658.5728029541
Atomization energy at 298.15 K (kcal/mol): -1667.238702244
Atomization enthalpy at 298.15 K (kcal/mol): -1676.721618252
Atomization free energy at 298.15 K (kcal/mol): -1545.1198032631