Molecule SMILES: CNc1c(non1)CN
Rotational constants A, B, C (GHz): 1.96252, 1.71652, 0.95853
Dipole moment mu (Debye): 5.2517
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1208.1488
Zero-point vibrational energy (Hartree): 0.137325
Internal energy at 0 K (Hartree): -451.279481
Internal energy at 298.15 K (Hartree): -451.270735
Enthalpy at 298.15 K (Hartree): -451.269791
Free energy at 298.15 K (Hartree): -451.313114
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1562.614126674
Atomization energy at 298.15 K (kcal/mol): -1572.233839644
Atomization enthalpy at 298.15 K (kcal/mol): -1581.716755652
Atomization free energy at 298.15 K (kcal/mol): -1446.60277279