Molecule SMILES: C(C#N)c1nc(no1)O
Rotational constants A, B, C (GHz): 5.0769, 0.92732, 0.8757
Dipole moment mu (Debye): 4.4694
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1249.9708
Zero-point vibrational energy (Hartree): 0.078029
Internal energy at 0 K (Hartree): -468.817422
Internal energy at 298.15 K (Hartree): -468.809839
Enthalpy at 298.15 K (Hartree): -468.808895
Free energy at 298.15 K (Hartree): -468.851229
Heat capacity at 298.15 K (cal/mol K): 26.514
Atomization energy at 0 K (kcal/mol): -1285.6241239661
Atomization energy at 298.15 K (kcal/mol): -1291.530866183
Atomization enthalpy at 298.15 K (kcal/mol): -1298.048802166
Atomization free energy at 298.15 K (kcal/mol): -1203.201444325