Molecule SMILES: CCC(C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.18021, 1.79297, 1.42158
Dipole moment mu (Debye): 3.5558
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1003.3729
Zero-point vibrational energy (Hartree): 0.149653
Internal energy at 0 K (Hartree): -384.961748
Internal energy at 298.15 K (Hartree): -384.952085
Enthalpy at 298.15 K (Hartree): -384.95114
Free energy at 298.15 K (Hartree): -384.996558
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1725.1653130521
Atomization energy at 298.15 K (kcal/mol): -1735.0994080311
Atomization enthalpy at 298.15 K (kcal/mol): -1745.175320044
Atomization free energy at 298.15 K (kcal/mol): -1606.6250978981