Molecule SMILES: c1c(onc1O)C#N
Rotational constants A, B, C (GHz): 7.79827, 1.31305, 1.12382
Dipole moment mu (Debye): 3.757
Isotropic polarizability alpha (Bohr^3): 57.45
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 931.4913
Zero-point vibrational energy (Hartree): 0.061327
Internal energy at 0 K (Hartree): -413.460692
Internal energy at 298.15 K (Hartree): -413.454465
Enthalpy at 298.15 K (Hartree): -413.453521
Free energy at 298.15 K (Hartree): -413.491198
Heat capacity at 298.15 K (cal/mol K): 22.57
Atomization energy at 0 K (kcal/mol): -1114.567680602
Atomization energy at 298.15 K (kcal/mol): -1119.548219535
Atomization enthalpy at 298.15 K (kcal/mol): -1124.880791017
Atomization free energy at 298.15 K (kcal/mol): -1046.194299962