Molecule SMILES: OC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.95631, 2.0406, 1.34623
Dipole moment mu (Debye): 3.7566
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 825.5774
Zero-point vibrational energy (Hartree): 0.085662
Internal energy at 0 K (Hartree): -414.701113
Internal energy at 298.15 K (Hartree): -414.694907
Enthalpy at 298.15 K (Hartree): -414.693962
Free energy at 298.15 K (Hartree): -414.731651
Heat capacity at 298.15 K (cal/mol K): 23.54
Atomization energy at 0 K (kcal/mol): -1265.091401977
Atomization energy at 298.15 K (kcal/mol): -1271.862224087
Atomization enthalpy at 298.15 K (kcal/mol): -1278.38016007
Atomization free energy at 298.15 K (kcal/mol): -1183.367139853