Molecule SMILES: c1c(onn1)N=CN
Rotational constants A, B, C (GHz): 8.59123, 1.19366, 1.04804
Dipole moment mu (Debye): 6.6719
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1026.8511
Zero-point vibrational energy (Hartree): 0.083944
Internal energy at 0 K (Hartree): -410.828472
Internal energy at 298.15 K (Hartree): -410.821199
Enthalpy at 298.15 K (Hartree): -410.820254
Free energy at 298.15 K (Hartree): -410.860469
Heat capacity at 298.15 K (cal/mol K): 25.211
Atomization energy at 0 K (kcal/mol): -1184.135210869
Atomization energy at 298.15 K (kcal/mol): -1190.235853367
Atomization enthalpy at 298.15 K (kcal/mol): -1196.75378935
Atomization free energy at 298.15 K (kcal/mol): -1102.96629421