Molecule SMILES: Cc1c(c(n[nH]1)O)C#N
Rotational constants A, B, C (GHz): 2.02081, 1.90233, 0.98593
Dipole moment mu (Debye): 5.7006
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1113.4537
Zero-point vibrational energy (Hartree): 0.102111
Internal energy at 0 K (Hartree): -432.918093
Internal energy at 298.15 K (Hartree): -432.909727
Enthalpy at 298.15 K (Hartree): -432.908782
Free energy at 298.15 K (Hartree): -432.951986
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1485.129315354
Atomization energy at 298.15 K (kcal/mol): -1492.322451021
Atomization enthalpy at 298.15 K (kcal/mol): -1500.025751505
Atomization free energy at 298.15 K (kcal/mol): -1389.645663387