Molecule SMILES: c1cn(nc1O)CC#N
Rotational constants A, B, C (GHz): 3.95828, 0.99778, 0.90848
Dipole moment mu (Debye): 3.3999
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1246.6327
Zero-point vibrational energy (Hartree): 0.102362
Internal energy at 0 K (Hartree): -432.892299
Internal energy at 298.15 K (Hartree): -432.884468
Enthalpy at 298.15 K (Hartree): -432.883524
Free energy at 298.15 K (Hartree): -432.925842
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1468.943348208
Atomization energy at 298.15 K (kcal/mol): -1476.4722011901
Atomization enthalpy at 298.15 K (kcal/mol): -1484.176129183
Atomization free energy at 298.15 K (kcal/mol): -1373.240068091