Molecule SMILES: c1c(c(n[nH]1)O)NC=N
Rotational constants A, B, C (GHz): 3.21661, 1.27482, 0.91298
Dipole moment mu (Debye): 0.865
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1192.402
Zero-point vibrational energy (Hartree): 0.114942
Internal energy at 0 K (Hartree): -450.145746
Internal energy at 298.15 K (Hartree): -450.13752
Enthalpy at 298.15 K (Hartree): -450.136575
Free energy at 298.15 K (Hartree): -450.178683
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1479.036830473
Atomization energy at 298.15 K (kcal/mol): -1487.205742635
Atomization enthalpy at 298.15 K (kcal/mol): -1495.502039124
Atomization free energy at 298.15 K (kcal/mol): -1375.959692097