Molecule SMILES: Cn1cc(c(n1)C#N)N
Rotational constants A, B, C (GHz): 3.02437, 1.3095, 0.92008
Dipole moment mu (Debye): 6.5288
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1207.0073
Zero-point vibrational energy (Hartree): 0.114167
Internal energy at 0 K (Hartree): -413.021309
Internal energy at 298.15 K (Hartree): -413.012691
Enthalpy at 298.15 K (Hartree): -413.011747
Free energy at 298.15 K (Hartree): -413.055319
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1537.627345803
Atomization energy at 298.15 K (kcal/mol): -1545.550901946
Atomization enthalpy at 298.15 K (kcal/mol): -1553.847825944
Atomization free energy at 298.15 K (kcal/mol): -1435.479548256