Molecule SMILES: CC(O)C(O)CC=O
Rotational constants A, B, C (GHz): 4.08295, 1.07214, 0.90018
Dipole moment mu (Debye): 2.949
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1260.2499
Zero-point vibrational energy (Hartree): 0.149824
Internal energy at 0 K (Hartree): -422.082301
Internal energy at 298.15 K (Hartree): -422.072482
Enthalpy at 298.15 K (Hartree): -422.071538
Free energy at 298.15 K (Hartree): -422.117361
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1664.137552766
Atomization energy at 298.15 K (kcal/mol): -1673.973128832
Atomization enthalpy at 298.15 K (kcal/mol): -1684.049668354
Atomization free energy at 298.15 K (kcal/mol): -1545.49819119