Molecule SMILES: Cn1c(cnc1C#N)N
Rotational constants A, B, C (GHz): 3.39594, 1.35637, 0.97731
Dipole moment mu (Debye): 7.0213
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1132.4768
Zero-point vibrational energy (Hartree): 0.114435
Internal energy at 0 K (Hartree): -413.037007
Internal energy at 298.15 K (Hartree): -413.028531
Enthalpy at 298.15 K (Hartree): -413.027586
Free energy at 298.15 K (Hartree): -413.070196
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1547.477982085
Atomization energy at 298.15 K (kcal/mol): -1555.490644506
Atomization enthalpy at 298.15 K (kcal/mol): -1563.786940995
Atomization free energy at 298.15 K (kcal/mol): -1444.814999649