Molecule SMILES: Cn1cnc(c1C#N)N
Rotational constants A, B, C (GHz): 2.10547, 1.91058, 1.0088
Dipole moment mu (Debye): 3.3057
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1108.5129
Zero-point vibrational energy (Hartree): 0.114789
Internal energy at 0 K (Hartree): -413.048122
Internal energy at 298.15 K (Hartree): -413.039675
Enthalpy at 298.15 K (Hartree): -413.03873
Free energy at 298.15 K (Hartree): -413.081336
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1554.45274462
Atomization energy at 298.15 K (kcal/mol): -1562.483604802
Atomization enthalpy at 298.15 K (kcal/mol): -1570.779901291
Atomization free energy at 298.15 K (kcal/mol): -1451.805449909