Molecule SMILES: Cc1[nH]c(c(n1)N)C#N
Rotational constants A, B, C (GHz): 2.98368, 1.28934, 0.90603
Dipole moment mu (Debye): 3.946
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1222.6901
Zero-point vibrational energy (Hartree): 0.114177
Internal energy at 0 K (Hartree): -413.060045
Internal energy at 298.15 K (Hartree): -413.051323
Enthalpy at 298.15 K (Hartree): -413.050379
Free energy at 298.15 K (Hartree): -413.09428
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1561.934534427
Atomization energy at 298.15 K (kcal/mol): -1569.7928296341
Atomization enthalpy at 298.15 K (kcal/mol): -1578.089753632
Atomization free energy at 298.15 K (kcal/mol): -1459.927926405