Molecule SMILES: c1cc(ncc1C#N)N
Rotational constants A, B, C (GHz): 5.73768, 1.01957, 0.86602
Dipole moment mu (Debye): 6.2424
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1236.8911
Zero-point vibrational energy (Hartree): 0.104077
Internal energy at 0 K (Hartree): -395.817055
Internal energy at 298.15 K (Hartree): -395.809647
Enthalpy at 298.15 K (Hartree): -395.808703
Free energy at 298.15 K (Hartree): -395.848874
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1558.402913775
Atomization energy at 298.15 K (kcal/mol): -1566.197830573
Atomization enthalpy at 298.15 K (kcal/mol): -1573.901758566
Atomization free energy at 298.15 K (kcal/mol): -1461.873831814