Molecule SMILES: Cn1cc(c(n1)N)C#N
Rotational constants A, B, C (GHz): 3.18817, 1.26216, 0.9101
Dipole moment mu (Debye): 4.7299
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1215.799
Zero-point vibrational energy (Hartree): 0.114554
Internal energy at 0 K (Hartree): -413.032587
Internal energy at 298.15 K (Hartree): -413.024108
Enthalpy at 298.15 K (Hartree): -413.023164
Free energy at 298.15 K (Hartree): -413.066001
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1544.704392305
Atomization energy at 298.15 K (kcal/mol): -1552.7151721991
Atomization enthalpy at 298.15 K (kcal/mol): -1561.012096197
Atomization free energy at 298.15 K (kcal/mol): -1442.1825993941