Molecule SMILES: OC1CCC11NC1C#N
Rotational constants A, B, C (GHz): 2.87186, 1.28128, 1.06965
Dipole moment mu (Debye): 5.7918
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1148.6386
Zero-point vibrational energy (Hartree): 0.136108
Internal energy at 0 K (Hartree): -417.977412
Internal energy at 298.15 K (Hartree): -417.969047
Enthalpy at 298.15 K (Hartree): -417.968103
Free energy at 298.15 K (Hartree): -418.010604
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1670.6140731551
Atomization energy at 298.15 K (kcal/mol): -1680.4741220721
Atomization enthalpy at 298.15 K (kcal/mol): -1689.95703808
Atomization free energy at 298.15 K (kcal/mol): -1554.94220164