Molecule SMILES: OCC1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.09275, 0.94808, 0.80461
Dipole moment mu (Debye): 4.4319
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1395.3822
Zero-point vibrational energy (Hartree): 0.159947
Internal energy at 0 K (Hartree): -423.060896
Internal energy at 298.15 K (Hartree): -423.052235
Enthalpy at 298.15 K (Hartree): -423.051291
Free energy at 298.15 K (Hartree): -423.094471
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1883.5335244361
Atomization energy at 298.15 K (kcal/mol): -1894.985563686
Atomization enthalpy at 298.15 K (kcal/mol): -1905.654471704
Atomization free energy at 298.15 K (kcal/mol): -1755.0912172621