Molecule SMILES: c1c(nc(o1)NC=N)O
Rotational constants A, B, C (GHz): 5.78423, 0.97724, 0.836
Dipole moment mu (Debye): 3.1995
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1281.3749
Zero-point vibrational energy (Hartree): 0.102225
Internal energy at 0 K (Hartree): -470.032233
Internal energy at 298.15 K (Hartree): -470.024259
Enthalpy at 298.15 K (Hartree): -470.023315
Free energy at 298.15 K (Hartree): -470.065481
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1420.0773398511
Atomization energy at 298.15 K (kcal/mol): -1427.515831537
Atomization enthalpy at 298.15 K (kcal/mol): -1435.21975953
Atomization free energy at 298.15 K (kcal/mol): -1323.932920907