Molecule SMILES: c1c(nc([nH]1)O)C#N
Rotational constants A, B, C (GHz): 6.7742, 1.35993, 1.13257
Dipole moment mu (Debye): 6.3308
Isotropic polarizability alpha (Bohr^3): 59.54
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 936.2925
Zero-point vibrational energy (Hartree): 0.074543
Internal energy at 0 K (Hartree): -393.639005
Internal energy at 298.15 K (Hartree): -393.63258
Enthalpy at 298.15 K (Hartree): -393.631635
Free energy at 298.15 K (Hartree): -393.669582
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1214.189754424
Atomization energy at 298.15 K (kcal/mol): -1219.9345993191
Atomization enthalpy at 298.15 K (kcal/mol): -1225.859539297
Atomization free energy at 298.15 K (kcal/mol): -1139.12336279