Molecule SMILES: N=C1ON=C2NCCN12
Rotational constants A, B, C (GHz): 3.33062, 1.6761, 1.13708
Dipole moment mu (Debye): 5.2601
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1004.2964
Zero-point vibrational energy (Hartree): 0.116146
Internal energy at 0 K (Hartree): -450.117299
Internal energy at 298.15 K (Hartree): -450.110263
Enthalpy at 298.15 K (Hartree): -450.109319
Free energy at 298.15 K (Hartree): -450.148945
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1461.18608195
Atomization energy at 298.15 K (kcal/mol): -1470.101729822
Atomization enthalpy at 298.15 K (kcal/mol): -1478.39865382
Atomization free energy at 298.15 K (kcal/mol): -1357.298829455