Molecule SMILES: CCC(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.33368, 1.73226, 1.3391
Dipole moment mu (Debye): 3.9618
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1013.0645
Zero-point vibrational energy (Hartree): 0.150199
Internal energy at 0 K (Hartree): -422.07944
Internal energy at 298.15 K (Hartree): -422.069756
Enthalpy at 298.15 K (Hartree): -422.068812
Free energy at 298.15 K (Hartree): -422.114042
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1662.342249517
Atomization energy at 298.15 K (kcal/mol): -1672.262539298
Atomization enthalpy at 298.15 K (kcal/mol): -1682.33907882
Atomization free energy at 298.15 K (kcal/mol): -1543.415488819