Molecule SMILES: NC1C2(O)CNC12C#N
Rotational constants A, B, C (GHz): 2.17545, 1.44282, 1.30814
Dipole moment mu (Debye): 3.4607
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1064.8857
Zero-point vibrational energy (Hartree): 0.124719
Internal energy at 0 K (Hartree): -434.015027
Internal energy at 298.15 K (Hartree): -434.006307
Enthalpy at 298.15 K (Hartree): -434.005363
Free energy at 298.15 K (Hartree): -434.048199
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1545.613652846
Atomization energy at 298.15 K (kcal/mol): -1554.361755815
Atomization enthalpy at 298.15 K (kcal/mol): -1563.251675818
Atomization free energy at 298.15 K (kcal/mol): -1436.306605118