Molecule SMILES: CNc1cnc(o1)C#N
Rotational constants A, B, C (GHz): 3.7642, 1.09958, 0.85789
Dipole moment mu (Debye): 7.2268
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1266.3033
Zero-point vibrational energy (Hartree): 0.101835
Internal energy at 0 K (Hartree): -432.900075
Internal energy at 298.15 K (Hartree): -432.891855
Enthalpy at 298.15 K (Hartree): -432.890911
Free energy at 298.15 K (Hartree): -432.933518
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1473.822858192
Atomization energy at 298.15 K (kcal/mol): -1481.1076101731
Atomization enthalpy at 298.15 K (kcal/mol): -1488.811538166
Atomization free energy at 298.15 K (kcal/mol): -1378.056827175