Molecule SMILES: CC(C#N)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.33786, 1.14552, 0.97761
Dipole moment mu (Debye): 4.7867
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1206.4104
Zero-point vibrational energy (Hartree): 0.126205
Internal energy at 0 K (Hartree): -396.970424
Internal energy at 298.15 K (Hartree): -396.962162
Enthalpy at 298.15 K (Hartree): -396.961217
Free energy at 298.15 K (Hartree): -397.004472
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1654.300721682
Atomization energy at 298.15 K (kcal/mol): -1663.336851282
Atomization enthalpy at 298.15 K (kcal/mol): -1672.226143776
Atomization free energy at 298.15 K (kcal/mol): -1545.7993955101