Molecule SMILES: CNC1C(N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.02667, 1.30696, 1.03746
Dipole moment mu (Debye): 5.4839
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1270.6441
Zero-point vibrational energy (Hartree): 0.170485
Internal energy at 0 K (Hartree): -399.31287
Internal energy at 298.15 K (Hartree): -399.302535
Enthalpy at 298.15 K (Hartree): -399.30159
Free energy at 298.15 K (Hartree): -399.347967
Heat capacity at 298.15 K (cal/mol K): 37.308
Atomization energy at 0 K (kcal/mol): -1868.503428868
Atomization energy at 298.15 K (kcal/mol): -1879.792943287
Atomization enthalpy at 298.15 K (kcal/mol): -1891.054219801
Atomization free energy at 298.15 K (kcal/mol): -1733.918436093