Molecule SMILES: OC1CCCC1C=O
Rotational constants A, B, C (GHz): 3.51824, 1.56046, 1.28688
Dipole moment mu (Debye): 3.8055
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 984.4185
Zero-point vibrational energy (Hartree): 0.153984
Internal energy at 0 K (Hartree): -384.961524
Internal energy at 298.15 K (Hartree): -384.953345
Enthalpy at 298.15 K (Hartree): -384.952401
Free energy at 298.15 K (Hartree): -384.995145
Heat capacity at 298.15 K (cal/mol K): 29.63
Atomization energy at 0 K (kcal/mol): -1725.0247510361
Atomization energy at 298.15 K (kcal/mol): -1735.890069371
Atomization enthalpy at 298.15 K (kcal/mol): -1745.966608893
Atomization free energy at 298.15 K (kcal/mol): -1605.7384276811