Molecule SMILES: OC1=CNC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.13111, 1.477, 1.00482
Dipole moment mu (Debye): 3.5061
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1085.593
Zero-point vibrational energy (Hartree): 0.101726
Internal energy at 0 K (Hartree): -470.022869
Internal energy at 298.15 K (Hartree): -470.014881
Enthalpy at 298.15 K (Hartree): -470.013937
Free energy at 298.15 K (Hartree): -470.055575
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1414.201345575
Atomization energy at 298.15 K (kcal/mol): -1421.6310521351
Atomization enthalpy at 298.15 K (kcal/mol): -1429.334980128
Atomization free energy at 298.15 K (kcal/mol): -1317.716816753