Molecule SMILES: CCC(O)C(O)CC=O
Rotational constants A, B, C (GHz): 3.86915, 0.72845, 0.64582
Dipole moment mu (Debye): 2.9206
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1739.8259
Zero-point vibrational energy (Hartree): 0.178324
Internal energy at 0 K (Hartree): -461.370756
Internal energy at 298.15 K (Hartree): -461.359619
Enthalpy at 298.15 K (Hartree): -461.358675
Free energy at 298.15 K (Hartree): -461.407818
Heat capacity at 298.15 K (cal/mol K): 39.147
Atomization energy at 0 K (kcal/mol): -1940.954990499
Atomization energy at 298.15 K (kcal/mol): -1952.629795444
Atomization enthalpy at 298.15 K (kcal/mol): -1964.484695472
Atomization free energy at 298.15 K (kcal/mol): -1801.0738217641