Molecule SMILES: c1c(c(n[nH]1)O)C#N
Rotational constants A, B, C (GHz): 3.77989, 1.92968, 1.2775
Dipole moment mu (Debye): 5.641
Isotropic polarizability alpha (Bohr^3): 59.33
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 845.4166
Zero-point vibrational energy (Hartree): 0.074762
Internal energy at 0 K (Hartree): -393.618946
Internal energy at 298.15 K (Hartree): -393.612519
Enthalpy at 298.15 K (Hartree): -393.611575
Free energy at 298.15 K (Hartree): -393.649586
Heat capacity at 298.15 K (cal/mol K): 23.68
Atomization energy at 0 K (kcal/mol): -1201.602551393
Atomization energy at 298.15 K (kcal/mol): -1207.34614127
Atomization enthalpy at 298.15 K (kcal/mol): -1213.271708757
Atomization free energy at 298.15 K (kcal/mol): -1126.5756928261