Molecule SMILES: OCC1=CCC(C1)C=O
Rotational constants A, B, C (GHz): 5.1141, 0.77037, 0.6936
Dipole moment mu (Debye): 3.5221
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1578.5428
Zero-point vibrational energy (Hartree): 0.158192
Internal energy at 0 K (Hartree): -423.043248
Internal energy at 298.15 K (Hartree): -423.033939
Enthalpy at 298.15 K (Hartree): -423.032995
Free energy at 298.15 K (Hartree): -423.078378
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1872.4592456041
Atomization energy at 298.15 K (kcal/mol): -1883.5046590221
Atomization enthalpy at 298.15 K (kcal/mol): -1894.17356704
Atomization free energy at 298.15 K (kcal/mol): -1744.992714925