Molecule SMILES: CC(O)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.52338, 1.30863, 1.06223
Dipole moment mu (Debye): 1.54
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1090.783
Zero-point vibrational energy (Hartree): 0.126803
Internal energy at 0 K (Hartree): -420.902648
Internal energy at 298.15 K (Hartree): -420.893559
Enthalpy at 298.15 K (Hartree): -420.892615
Free energy at 298.15 K (Hartree): -420.937621
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1551.7462983031
Atomization energy at 298.15 K (kcal/mol): -1560.262850451
Atomization enthalpy at 298.15 K (kcal/mol): -1569.153397963
Atomization free energy at 298.15 K (kcal/mol): -1446.423305216