Molecule SMILES: c1c(noc1N)CC#N
Rotational constants A, B, C (GHz): 4.24135, 0.95967, 0.82141
Dipole moment mu (Debye): 3.9386
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1316.8558
Zero-point vibrational energy (Hartree): 0.101631
Internal energy at 0 K (Hartree): -432.879702
Internal energy at 298.15 K (Hartree): -432.871624
Enthalpy at 298.15 K (Hartree): -432.87068
Free energy at 298.15 K (Hartree): -432.91317
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1461.038617335
Atomization energy at 298.15 K (kcal/mol): -1468.412475594
Atomization enthalpy at 298.15 K (kcal/mol): -1476.116403587
Atomization free energy at 298.15 K (kcal/mol): -1365.288274043