Molecule SMILES: Cn1c(c(cn1)N)C#N
Rotational constants A, B, C (GHz): 2.04865, 1.95907, 1.00881
Dipole moment mu (Debye): 2.5492
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1109.039
Zero-point vibrational energy (Hartree): 0.114281
Internal energy at 0 K (Hartree): -413.022451
Internal energy at 298.15 K (Hartree): -413.013813
Enthalpy at 298.15 K (Hartree): -413.012868
Free energy at 298.15 K (Hartree): -413.056484
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1538.343961081
Atomization energy at 298.15 K (kcal/mol): -1546.254967044
Atomization enthalpy at 298.15 K (kcal/mol): -1554.551263533
Atomization free energy at 298.15 K (kcal/mol): -1436.210596241