Molecule SMILES: CCC(O)C=O
Rotational constants A, B, C (GHz): 8.00702, 2.15035, 1.83174
Dipole moment mu (Debye): 2.216
Isotropic polarizability alpha (Bohr^3): 50.71
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 676.7821
Zero-point vibrational energy (Hartree): 0.117766
Internal energy at 0 K (Hartree): -307.581989
Internal energy at 298.15 K (Hartree): -307.574957
Enthalpy at 298.15 K (Hartree): -307.574013
Free energy at 298.15 K (Hartree): -307.612724
Heat capacity at 298.15 K (cal/mol K): 24.411
Atomization energy at 0 K (kcal/mol): -1294.9018445311
Atomization energy at 298.15 K (kcal/mol): -1302.931449695
Atomization enthalpy at 298.15 K (kcal/mol): -1310.637260215
Atomization free energy at 298.15 K (kcal/mol): -1205.429728784