Molecule SMILES: c1c(nc(o1)N=CN)O
Rotational constants A, B, C (GHz): 6.97915, 0.84515, 0.75393
Dipole moment mu (Debye): 4.4816
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1407.7823
Zero-point vibrational energy (Hartree): 0.101326
Internal energy at 0 K (Hartree): -470.045309
Internal energy at 298.15 K (Hartree): -470.036901
Enthalpy at 298.15 K (Hartree): -470.035956
Free energy at 298.15 K (Hartree): -470.078824
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1428.282647535
Atomization energy at 298.15 K (kcal/mol): -1435.448800315
Atomization enthalpy at 298.15 K (kcal/mol): -1443.152100799
Atomization free energy at 298.15 K (kcal/mol): -1332.305773494