Molecule SMILES: CN1C(=N)ON=NC1=O
Rotational constants A, B, C (GHz): 2.40906, 2.04242, 1.11301
Dipole moment mu (Debye): 1.9768
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 987.1375
Zero-point vibrational energy (Hartree): 0.087994
Internal energy at 0 K (Hartree): -486.041936
Internal energy at 298.15 K (Hartree): -486.033915
Enthalpy at 298.15 K (Hartree): -486.032971
Free energy at 298.15 K (Hartree): -486.075338
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1277.561888334
Atomization energy at 298.15 K (kcal/mol): -1284.081706844
Atomization enthalpy at 298.15 K (kcal/mol): -1291.192638832
Atomization free energy at 298.15 K (kcal/mol): -1187.891479743