Molecule SMILES: c1c(nn(n1)C=O)C#N
Rotational constants A, B, C (GHz): 6.84989, 0.94274, 0.82869
Dipole moment mu (Debye): 0.9738
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.3095
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1235.3266
Zero-point vibrational energy (Hartree): 0.06717
Internal energy at 0 K (Hartree): -447.749157
Internal energy at 298.15 K (Hartree): -447.742135
Enthalpy at 298.15 K (Hartree): -447.741191
Free energy at 298.15 K (Hartree): -447.781189
Heat capacity at 298.15 K (cal/mol K): 24.428
Atomization energy at 0 K (kcal/mol): -1230.8589035
Atomization energy at 298.15 K (kcal/mol): -1236.2291255221
Atomization enthalpy at 298.15 K (kcal/mol): -1242.1540655
Atomization free energy at 298.15 K (kcal/mol): -1153.955793023