Molecule SMILES: OCC(=O)CC(O)C=O
Rotational constants A, B, C (GHz): 3.99584, 0.75683, 0.67251
Dipole moment mu (Debye): 1.1079
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1603.7989
Zero-point vibrational energy (Hartree): 0.132032
Internal energy at 0 K (Hartree): -496.117606
Internal energy at 298.15 K (Hartree): -496.107744
Enthalpy at 298.15 K (Hartree): -496.1068
Free energy at 298.15 K (Hartree): -496.153732
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1646.1104742141
Atomization energy at 298.15 K (kcal/mol): -1655.030514649
Atomization enthalpy at 298.15 K (kcal/mol): -1664.513430657
Atomization free energy at 298.15 K (kcal/mol): -1532.1278569271