Molecule SMILES: c1c(nnc(n1)C#N)O
Rotational constants A, B, C (GHz): 6.10163, 1.07616, 0.91481
Dipole moment mu (Debye): 5.571
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.1009
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1134.9194
Zero-point vibrational energy (Hartree): 0.0672
Internal energy at 0 K (Hartree): -447.746614
Internal energy at 298.15 K (Hartree): -447.739846
Enthalpy at 298.15 K (Hartree): -447.738902
Free energy at 298.15 K (Hartree): -447.77811
Heat capacity at 298.15 K (cal/mol K): 24.771
Atomization energy at 0 K (kcal/mol): -1229.263148113
Atomization energy at 298.15 K (kcal/mol): -1234.792757421
Atomization enthalpy at 298.15 K (kcal/mol): -1240.717697399
Atomization free energy at 298.15 K (kcal/mol): -1152.023692812