Molecule SMILES: CN1N=NOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.55938, 1.894, 1.09597
Dipole moment mu (Debye): 2.3492
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1007.9733
Zero-point vibrational energy (Hartree): 0.087693
Internal energy at 0 K (Hartree): -486.01174
Internal energy at 298.15 K (Hartree): -486.003676
Enthalpy at 298.15 K (Hartree): -486.002732
Free energy at 298.15 K (Hartree): -486.045266
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1258.61362657
Atomization energy at 298.15 K (kcal/mol): -1265.106462193
Atomization enthalpy at 298.15 K (kcal/mol): -1272.217394181
Atomization free energy at 298.15 K (kcal/mol): -1169.021029095