Molecule SMILES: CCC(CO)(C=O)C=O
Rotational constants A, B, C (GHz): 1.80575, 1.54624, 1.06431
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1207.7048
Zero-point vibrational energy (Hartree): 0.154728
Internal energy at 0 K (Hartree): -460.170627
Internal energy at 298.15 K (Hartree): -460.159833
Enthalpy at 298.15 K (Hartree): -460.158888
Free energy at 298.15 K (Hartree): -460.207061
Heat capacity at 298.15 K (cal/mol K): 37.097
Atomization energy at 0 K (kcal/mol): -1815.7148617521
Atomization energy at 298.15 K (kcal/mol): -1825.827796796
Atomization enthalpy at 298.15 K (kcal/mol): -1836.496077305
Atomization free energy at 298.15 K (kcal/mol): -1688.810579137