Molecule SMILES: Cc1c(nc[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.08605, 1.26403, 0.95788
Dipole moment mu (Debye): 4.9912
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1187.1271
Zero-point vibrational energy (Hartree): 0.125706
Internal energy at 0 K (Hartree): -396.993682
Internal energy at 298.15 K (Hartree): -396.985177
Enthalpy at 298.15 K (Hartree): -396.984233
Free energy at 298.15 K (Hartree): -397.027782
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1668.895326004
Atomization energy at 298.15 K (kcal/mol): -1677.7789709171
Atomization enthalpy at 298.15 K (kcal/mol): -1686.66889092
Atomization free energy at 298.15 K (kcal/mol): -1560.4266303001