Molecule SMILES: OC1CCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.84166, 1.15659, 1.01227
Dipole moment mu (Debye): 2.144
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1162.238
Zero-point vibrational energy (Hartree): 0.137922
Internal energy at 0 K (Hartree): -418.008155
Internal energy at 298.15 K (Hartree): -418.000242
Enthalpy at 298.15 K (Hartree): -417.999298
Free energy at 298.15 K (Hartree): -418.040596
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1689.905582342
Atomization energy at 298.15 K (kcal/mol): -1700.0492653271
Atomization enthalpy at 298.15 K (kcal/mol): -1709.532181335
Atomization free energy at 298.15 K (kcal/mol): -1573.762451568