Molecule SMILES: OCC(O)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.49518, 0.97925, 0.7502
Dipole moment mu (Debye): 3.305
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1457.8374
Zero-point vibrational energy (Hartree): 0.131888
Internal energy at 0 K (Hartree): -496.112471
Internal energy at 298.15 K (Hartree): -496.102404
Enthalpy at 298.15 K (Hartree): -496.10146
Free energy at 298.15 K (Hartree): -496.148844
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1642.8882154991
Atomization energy at 298.15 K (kcal/mol): -1651.679616589
Atomization enthalpy at 298.15 K (kcal/mol): -1661.162532597
Atomization free energy at 298.15 K (kcal/mol): -1529.060592935