Molecule SMILES: Cc1c(nccn1)C#N
Rotational constants A, B, C (GHz): 2.97806, 1.58218, 1.03986
Dipole moment mu (Debye): 3.8079
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1067.4815
Zero-point vibrational energy (Hartree): 0.102313
Internal energy at 0 K (Hartree): -395.79665
Internal energy at 298.15 K (Hartree): -395.788986
Enthalpy at 298.15 K (Hartree): -395.788042
Free energy at 298.15 K (Hartree): -395.829476
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1545.59859263
Atomization energy at 298.15 K (kcal/mol): -1553.2328671241
Atomization enthalpy at 298.15 K (kcal/mol): -1560.936795117
Atomization free energy at 298.15 K (kcal/mol): -1449.701412232