Molecule SMILES: OC1(CC2CNC12)C#N
Rotational constants A, B, C (GHz): 3.29964, 1.31052, 1.17701
Dipole moment mu (Debye): 3.2128
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1079.3971
Zero-point vibrational energy (Hartree): 0.136351
Internal energy at 0 K (Hartree): -417.968564
Internal energy at 298.15 K (Hartree): -417.960415
Enthalpy at 298.15 K (Hartree): -417.959471
Free energy at 298.15 K (Hartree): -418.001187
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1665.0618735231
Atomization energy at 298.15 K (kcal/mol): -1675.057464384
Atomization enthalpy at 298.15 K (kcal/mol): -1684.540380392
Atomization free energy at 298.15 K (kcal/mol): -1549.032949387