Molecule SMILES: CC(=O)OC1CCC=C1
Rotational constants A, B, C (GHz): 3.78799, 0.98971, 0.91082
Dipole moment mu (Debye): 2.189
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1354.7742
Zero-point vibrational energy (Hartree): 0.158688
Internal energy at 0 K (Hartree): -423.08171
Internal energy at 298.15 K (Hartree): -423.072574
Enthalpy at 298.15 K (Hartree): -423.071629
Free energy at 298.15 K (Hartree): -423.117463
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1896.594496762
Atomization energy at 298.15 K (kcal/mol): -1907.748469237
Atomization enthalpy at 298.15 K (kcal/mol): -1918.416749746
Atomization free energy at 298.15 K (kcal/mol): -1769.51890419