Molecule SMILES: CCC(CO)C(O)C=O
Rotational constants A, B, C (GHz): 2.06086, 1.15983, 0.80688
Dipole moment mu (Debye): 2.562
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1451.7632
Zero-point vibrational energy (Hartree): 0.179594
Internal energy at 0 K (Hartree): -461.367535
Internal energy at 298.15 K (Hartree): -461.356803
Enthalpy at 298.15 K (Hartree): -461.355859
Free energy at 298.15 K (Hartree): -461.404147
Heat capacity at 298.15 K (cal/mol K): 38.247
Atomization energy at 0 K (kcal/mol): -1938.9337840101
Atomization energy at 298.15 K (kcal/mol): -1950.8627301
Atomization enthalpy at 298.15 K (kcal/mol): -1962.7176301281
Atomization free energy at 298.15 K (kcal/mol): -1798.7702362251