Molecule SMILES: c1c([nH]c(c1N)O)C#N
Rotational constants A, B, C (GHz): 3.9418, 1.0794, 0.8512
Dipole moment mu (Debye): 5.1943
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1251.1114
Zero-point vibrational energy (Hartree): 0.103062
Internal energy at 0 K (Hartree): -432.914273
Internal energy at 298.15 K (Hartree): -432.906175
Enthalpy at 298.15 K (Hartree): -432.905231
Free energy at 298.15 K (Hartree): -432.946802
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1482.732230974
Atomization energy at 298.15 K (kcal/mol): -1490.093539053
Atomization enthalpy at 298.15 K (kcal/mol): -1497.797467046
Atomization free energy at 298.15 K (kcal/mol): -1386.392656731