Molecule SMILES: O=C1CCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.48961, 1.43841, 1.14181
Dipole moment mu (Debye): 5.1876
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1090.7352
Zero-point vibrational energy (Hartree): 0.125441
Internal energy at 0 K (Hartree): -437.939662
Internal energy at 298.15 K (Hartree): -437.931735
Enthalpy at 298.15 K (Hartree): -437.93079
Free energy at 298.15 K (Hartree): -437.972813
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1659.1965469001
Atomization energy at 298.15 K (kcal/mol): -1668.442892015
Atomization enthalpy at 298.15 K (kcal/mol): -1677.332184509
Atomization free energy at 298.15 K (kcal/mol): -1550.2365116491