Molecule SMILES: OCC1CCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.7082, 0.87649, 0.73645
Dipole moment mu (Debye): 4.1673
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1506.153
Zero-point vibrational energy (Hartree): 0.158936
Internal energy at 0 K (Hartree): -423.050991
Internal energy at 298.15 K (Hartree): -423.04188
Enthalpy at 298.15 K (Hartree): -423.040936
Free energy at 298.15 K (Hartree): -423.085463
Heat capacity at 298.15 K (cal/mol K): 32.924
Atomization energy at 0 K (kcal/mol): -1877.3180477911
Atomization energy at 298.15 K (kcal/mol): -1888.487707991
Atomization enthalpy at 298.15 K (kcal/mol): -1899.156616009
Atomization free energy at 298.15 K (kcal/mol): -1749.4386161901