Molecule SMILES: CC(=O)CC(O)C=O
Rotational constants A, B, C (GHz): 4.06525, 1.15836, 0.99036
Dipole moment mu (Debye): 2.9869
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1168.648
Zero-point vibrational energy (Hartree): 0.126644
Internal energy at 0 K (Hartree): -420.906293
Internal energy at 298.15 K (Hartree): -420.897214
Enthalpy at 298.15 K (Hartree): -420.896269
Free energy at 298.15 K (Hartree): -420.940917
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1554.0335686081
Atomization energy at 298.15 K (kcal/mol): -1562.5563958461
Atomization enthalpy at 298.15 K (kcal/mol): -1571.446315849
Atomization free energy at 298.15 K (kcal/mol): -1448.4915748801