Molecule SMILES: c1cncnc1CC#N
Rotational constants A, B, C (GHz): 4.6893, 1.07473, 0.87903
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1214.0978
Zero-point vibrational energy (Hartree): 0.103459
Internal energy at 0 K (Hartree): -395.798477
Internal energy at 298.15 K (Hartree): -395.791161
Enthalpy at 298.15 K (Hartree): -395.790217
Free energy at 298.15 K (Hartree): -395.831468
Heat capacity at 298.15 K (cal/mol K): 26.287
Atomization energy at 0 K (kcal/mol): -1546.745051573
Atomization energy at 298.15 K (kcal/mol): -1554.597699199
Atomization enthalpy at 298.15 K (kcal/mol): -1562.301627192
Atomization free energy at 298.15 K (kcal/mol): -1450.95141016