Molecule SMILES: N=C1ON=NC(=O)C=N1
Rotational constants A, B, C (GHz): 2.79192, 1.71094, 1.32503
Dipole moment mu (Debye): 1.1289
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.1288
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 907.839
Zero-point vibrational energy (Hartree): 0.063457
Internal energy at 0 K (Hartree): -484.787664
Internal energy at 298.15 K (Hartree): -484.780327
Enthalpy at 298.15 K (Hartree): -484.779383
Free energy at 298.15 K (Hartree): -484.820038
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1118.3465398
Atomization energy at 298.15 K (kcal/mol): -1123.518468978
Atomization enthalpy at 298.15 K (kcal/mol): -1129.443408956
Atomization free energy at 298.15 K (kcal/mol): -1041.402013729