Molecule SMILES: OC1CCC11OC1C#N
Rotational constants A, B, C (GHz): 2.96979, 1.30806, 1.07253
Dipole moment mu (Debye): 4.6177
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1124.3164
Zero-point vibrational energy (Hartree): 0.123116
Internal energy at 0 K (Hartree): -437.857385
Internal energy at 298.15 K (Hartree): -437.849022
Enthalpy at 298.15 K (Hartree): -437.848078
Free energy at 298.15 K (Hartree): -437.890585
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1607.5669889071
Atomization energy at 298.15 K (kcal/mol): -1616.539740098
Atomization enthalpy at 298.15 K (kcal/mol): -1625.429660101
Atomization free energy at 298.15 K (kcal/mol): -1498.6377015971