Molecule SMILES: CC(=O)C(O)CC=O
Rotational constants A, B, C (GHz): 3.90772, 1.15002, 0.9377
Dipole moment mu (Debye): 2.6569
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1185.7974
Zero-point vibrational energy (Hartree): 0.126561
Internal energy at 0 K (Hartree): -420.904218
Internal energy at 298.15 K (Hartree): -420.894998
Enthalpy at 298.15 K (Hartree): -420.894054
Free energy at 298.15 K (Hartree): -420.939373
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1552.7314874331
Atomization energy at 298.15 K (kcal/mol): -1561.165835902
Atomization enthalpy at 298.15 K (kcal/mol): -1570.056383414
Atomization free energy at 298.15 K (kcal/mol): -1447.522700984