Molecule SMILES: OC1CCC(C=O)=C1
Rotational constants A, B, C (GHz): 5.3084, 1.22212, 1.0404
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1086.8755
Zero-point vibrational energy (Hartree): 0.130347
Internal energy at 0 K (Hartree): -383.763012
Internal energy at 298.15 K (Hartree): -383.755261
Enthalpy at 298.15 K (Hartree): -383.754317
Free energy at 298.15 K (Hartree): -383.795366
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1600.7993043421
Atomization energy at 298.15 K (kcal/mol): -1610.156091041
Atomization enthalpy at 298.15 K (kcal/mol): -1619.046638553
Atomization free energy at 298.15 K (kcal/mol): -1494.088888856