Molecule SMILES: c1nc(c(o1)N)C#N
Rotational constants A, B, C (GHz): 3.77342, 1.98331, 1.30132
Dipole moment mu (Debye): 5.7351
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 835.9509
Zero-point vibrational energy (Hartree): 0.073974
Internal energy at 0 K (Hartree): -393.625264
Internal energy at 298.15 K (Hartree): -393.618652
Enthalpy at 298.15 K (Hartree): -393.617708
Free energy at 298.15 K (Hartree): -393.656084
Heat capacity at 298.15 K (cal/mol K): 24.064
Atomization energy at 0 K (kcal/mol): -1205.567153255
Atomization energy at 298.15 K (kcal/mol): -1211.194653967
Atomization enthalpy at 298.15 K (kcal/mol): -1217.120221454
Atomization free energy at 298.15 K (kcal/mol): -1130.653246308