Molecule SMILES: CNc1cn[nH]c1C#N
Rotational constants A, B, C (GHz): 2.26295, 1.53214, 0.92159
Dipole moment mu (Debye): 2.9034
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1199.3614
Zero-point vibrational energy (Hartree): 0.114882
Internal energy at 0 K (Hartree): -413.014523
Internal energy at 298.15 K (Hartree): -413.006145
Enthalpy at 298.15 K (Hartree): -413.005201
Free energy at 298.15 K (Hartree): -413.047881
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1533.369069729
Atomization energy at 298.15 K (kcal/mol): -1541.443228032
Atomization enthalpy at 298.15 K (kcal/mol): -1549.74015203
Atomization free energy at 298.15 K (kcal/mol): -1430.812136314