Molecule SMILES: CC(CC(=O)CO)C=O
Rotational constants A, B, C (GHz): 3.3763, 0.7681, 0.68755
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1637.1702
Zero-point vibrational energy (Hartree): 0.155035
Internal energy at 0 K (Hartree): -460.192567
Internal energy at 298.15 K (Hartree): -460.182125
Enthalpy at 298.15 K (Hartree): -460.181181
Free energy at 298.15 K (Hartree): -460.229665
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -1829.4824092121
Atomization energy at 298.15 K (kcal/mol): -1839.816227424
Atomization enthalpy at 298.15 K (kcal/mol): -1850.485135442
Atomization free energy at 298.15 K (kcal/mol): -1702.994792573