Molecule SMILES: c1c(c(c([nH]1)N)C#N)O
Rotational constants A, B, C (GHz): 2.02495, 1.90689, 0.98412
Dipole moment mu (Debye): 5.1974
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1103.8809
Zero-point vibrational energy (Hartree): 0.102336
Internal energy at 0 K (Hartree): -432.916208
Internal energy at 298.15 K (Hartree): -432.907704
Enthalpy at 298.15 K (Hartree): -432.90676
Free energy at 298.15 K (Hartree): -432.949114
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1483.946460889
Atomization energy at 298.15 K (kcal/mol): -1491.0530003141
Atomization enthalpy at 298.15 K (kcal/mol): -1498.756928307
Atomization free energy at 298.15 K (kcal/mol): -1387.843457539