Molecule SMILES: OCC(O)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.50475, 1.06505, 0.7839
Dipole moment mu (Debye): 0.8657
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.1095
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1392.3961
Zero-point vibrational energy (Hartree): 0.132558
Internal energy at 0 K (Hartree): -496.105514
Internal energy at 298.15 K (Hartree): -496.095641
Enthalpy at 298.15 K (Hartree): -496.094697
Free energy at 298.15 K (Hartree): -496.141406
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1638.5226353861
Atomization energy at 298.15 K (kcal/mol): -1647.435773222
Atomization enthalpy at 298.15 K (kcal/mol): -1656.91868923
Atomization free energy at 298.15 K (kcal/mol): -1524.3931809931