Molecule SMILES: c1c(c(c[nH]1)O)NC=N
Rotational constants A, B, C (GHz): 3.02568, 1.29179, 0.90529
Dipole moment mu (Debye): 2.2659
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.1778
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1217.935
Zero-point vibrational energy (Hartree): 0.125577
Internal energy at 0 K (Hartree): -434.093517
Internal energy at 298.15 K (Hartree): -434.084689
Enthalpy at 298.15 K (Hartree): -434.083744
Free energy at 298.15 K (Hartree): -434.127117
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1594.8668342561
Atomization energy at 298.15 K (kcal/mol): -1603.547166253
Atomization enthalpy at 298.15 K (kcal/mol): -1612.436458747
Atomization free energy at 298.15 K (kcal/mol): -1485.8283603801