Molecule SMILES: c1c(nc(o1)C(=N)N)O
Rotational constants A, B, C (GHz): 4.29227, 1.11828, 0.88765
Dipole moment mu (Debye): 2.4129
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1211.3053
Zero-point vibrational energy (Hartree): 0.102396
Internal energy at 0 K (Hartree): -470.043947
Internal energy at 298.15 K (Hartree): -470.036062
Enthalpy at 298.15 K (Hartree): -470.035117
Free energy at 298.15 K (Hartree): -470.076562
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1427.427980277
Atomization energy at 298.15 K (kcal/mol): -1434.922320264
Atomization enthalpy at 298.15 K (kcal/mol): -1442.625620748
Atomization free energy at 298.15 K (kcal/mol): -1330.886348136