Molecule SMILES: CNc1c[nH]nc1C#N
Rotational constants A, B, C (GHz): 2.19618, 1.5985, 0.93325
Dipole moment mu (Debye): 6.3389
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1187.005
Zero-point vibrational energy (Hartree): 0.114884
Internal energy at 0 K (Hartree): -413.01401
Internal energy at 298.15 K (Hartree): -413.005748
Enthalpy at 298.15 K (Hartree): -413.004804
Free energy at 298.15 K (Hartree): -413.047173
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1533.047157612
Atomization energy at 298.15 K (kcal/mol): -1541.194106959
Atomization enthalpy at 298.15 K (kcal/mol): -1549.491030957
Atomization free energy at 298.15 K (kcal/mol): -1430.367859942