Molecule SMILES: OC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 4.02964, 2.0229, 1.3468
Dipole moment mu (Debye): 4.7211
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 825.7241
Zero-point vibrational energy (Hartree): 0.085905
Internal energy at 0 K (Hartree): -414.695285
Internal energy at 298.15 K (Hartree): -414.689049
Enthalpy at 298.15 K (Hartree): -414.688105
Free energy at 298.15 K (Hartree): -414.725726
Heat capacity at 298.15 K (cal/mol K): 23.592
Atomization energy at 0 K (kcal/mol): -1261.434279525
Atomization energy at 298.15 K (kcal/mol): -1268.186276365
Atomization enthalpy at 298.15 K (kcal/mol): -1274.704839857
Atomization free energy at 298.15 K (kcal/mol): -1179.649149028