Molecule SMILES: C(#N)c1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.44695, 1.30459, 0.95011
Dipole moment mu (Debye): 5.4596
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1126.0858
Zero-point vibrational energy (Hartree): 0.090964
Internal energy at 0 K (Hartree): -448.94912
Internal energy at 298.15 K (Hartree): -448.940824
Enthalpy at 298.15 K (Hartree): -448.939879
Free energy at 298.15 K (Hartree): -448.982265
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1355.994865753
Atomization energy at 298.15 K (kcal/mol): -1362.342746797
Atomization enthalpy at 298.15 K (kcal/mol): -1369.453051276
Atomization free energy at 298.15 K (kcal/mol): -1266.419211021