Molecule SMILES: c1c(c(n[nH]1)O)N=CN
Rotational constants A, B, C (GHz): 3.54687, 1.06744, 0.82275
Dipole moment mu (Debye): 5.6726
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1311.0067
Zero-point vibrational energy (Hartree): 0.114367
Internal energy at 0 K (Hartree): -450.146483
Internal energy at 298.15 K (Hartree): -450.138118
Enthalpy at 298.15 K (Hartree): -450.137174
Free energy at 298.15 K (Hartree): -450.17985
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1479.499304606
Atomization energy at 298.15 K (kcal/mol): -1487.580993017
Atomization enthalpy at 298.15 K (kcal/mol): -1495.877917015
Atomization free energy at 298.15 K (kcal/mol): -1376.6919951