Molecule SMILES: c1c(nnc(n1)O)C#N
Rotational constants A, B, C (GHz): 6.1024, 1.07262, 0.91227
Dipole moment mu (Debye): 4.9865
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1135.9616
Zero-point vibrational energy (Hartree): 0.067438
Internal energy at 0 K (Hartree): -447.750947
Internal energy at 298.15 K (Hartree): -447.744189
Enthalpy at 298.15 K (Hartree): -447.743245
Free energy at 298.15 K (Hartree): -447.782497
Heat capacity at 298.15 K (cal/mol K): 24.637
Atomization energy at 0 K (kcal/mol): -1231.98214461
Atomization energy at 298.15 K (kcal/mol): -1237.518029008
Atomization enthalpy at 298.15 K (kcal/mol): -1243.442968986
Atomization free energy at 298.15 K (kcal/mol): -1154.776574795