Molecule SMILES: CNC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.392, 1.54567, 1.17335
Dipole moment mu (Debye): 4.0378
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1101.9312
Zero-point vibrational energy (Hartree): 0.148336
Internal energy at 0 K (Hartree): -398.080454
Internal energy at 298.15 K (Hartree): -398.071936
Enthalpy at 298.15 K (Hartree): -398.070991
Free energy at 298.15 K (Hartree): -398.113455
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1723.002917038
Atomization energy at 298.15 K (kcal/mol): -1733.655509822
Atomization enthalpy at 298.15 K (kcal/mol): -1743.730794326
Atomization free energy at 298.15 K (kcal/mol): -1600.473627171