Molecule SMILES: CCC1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 4.9907, 0.83257, 0.75767
Dipole moment mu (Debye): 3.2045
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1515.3943
Zero-point vibrational energy (Hartree): 0.157999
Internal energy at 0 K (Hartree): -423.049046
Internal energy at 298.15 K (Hartree): -423.039846
Enthalpy at 298.15 K (Hartree): -423.038902
Free energy at 298.15 K (Hartree): -423.08383
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1876.097542786
Atomization energy at 298.15 K (kcal/mol): -1887.211354685
Atomization enthalpy at 298.15 K (kcal/mol): -1897.880262703
Atomization free energy at 298.15 K (kcal/mol): -1748.413893993