Molecule SMILES: c1c(nc[nH]1)CC#N
Rotational constants A, B, C (GHz): 6.31314, 1.33345, 1.10839
Dipole moment mu (Debye): 4.3145
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 980.9294
Zero-point vibrational energy (Hartree): 0.098
Internal energy at 0 K (Hartree): -357.698849
Internal energy at 298.15 K (Hartree): -357.692033
Enthalpy at 298.15 K (Hartree): -357.691089
Free energy at 298.15 K (Hartree): -357.730745
Heat capacity at 298.15 K (cal/mol K): 24.398
Atomization energy at 0 K (kcal/mol): -1388.075635869
Atomization energy at 298.15 K (kcal/mol): -1395.352857742
Atomization enthalpy at 298.15 K (kcal/mol): -1402.464417239
Atomization free energy at 298.15 K (kcal/mol): -1300.721990506