Molecule SMILES: OCC(O)C=O
Rotational constants A, B, C (GHz): 8.22625, 2.23737, 1.90488
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 43.58
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 618.5337
Zero-point vibrational energy (Hartree): 0.094809
Internal energy at 0 K (Hartree): -343.5036
Internal energy at 298.15 K (Hartree): -343.497024
Enthalpy at 298.15 K (Hartree): -343.49608
Free energy at 298.15 K (Hartree): -343.533909
Heat capacity at 298.15 K (cal/mol K): 22.686
Atomization energy at 0 K (kcal/mol): -1109.378808681
Atomization energy at 298.15 K (kcal/mol): -1115.916824952
Atomization enthalpy at 298.15 K (kcal/mol): -1122.436643462
Atomization free energy at 298.15 K (kcal/mol): -1032.7543122