Molecule SMILES: COC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 3.15921, 1.43205, 0.99155
Dipole moment mu (Debye): 3.4709
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1118.6592
Zero-point vibrational energy (Hartree): 0.10234
Internal energy at 0 K (Hartree): -470.034147
Internal energy at 298.15 K (Hartree): -470.026485
Enthalpy at 298.15 K (Hartree): -470.02554
Free energy at 298.15 K (Hartree): -470.066926
Heat capacity at 298.15 K (cal/mol K): 27.327
Atomization energy at 0 K (kcal/mol): -1421.278392077
Atomization energy at 298.15 K (kcal/mol): -1428.912666571
Atomization enthalpy at 298.15 K (kcal/mol): -1436.615967055
Atomization free energy at 298.15 K (kcal/mol): -1324.839671412