Molecule SMILES: CC1NC2(C#N)C(N)C12
Rotational constants A, B, C (GHz): 2.92688, 1.28382, 1.05667
Dipole moment mu (Debye): 3.1068
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1172.3839
Zero-point vibrational energy (Hartree): 0.148843
Internal energy at 0 K (Hartree): -398.090429
Internal energy at 298.15 K (Hartree): -398.081797
Enthalpy at 298.15 K (Hartree): -398.080852
Free energy at 298.15 K (Hartree): -398.123372
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1729.262319313
Atomization energy at 298.15 K (kcal/mol): -1739.843376071
Atomization enthalpy at 298.15 K (kcal/mol): -1749.918660575
Atomization free energy at 298.15 K (kcal/mol): -1606.696633924