Molecule SMILES: C(#N)c1c(onc1O)N
Rotational constants A, B, C (GHz): 2.09456, 1.90868, 0.99905
Dipole moment mu (Debye): 3.5757
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1062.5084
Zero-point vibrational energy (Hartree): 0.078308
Internal energy at 0 K (Hartree): -468.822086
Internal energy at 298.15 K (Hartree): -468.814313
Enthalpy at 298.15 K (Hartree): -468.813369
Free energy at 298.15 K (Hartree): -468.854351
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1288.550825942
Atomization energy at 298.15 K (kcal/mol): -1294.338341449
Atomization enthalpy at 298.15 K (kcal/mol): -1300.8562774321
Atomization free energy at 298.15 K (kcal/mol): -1205.160527423