Molecule SMILES: C1C(=O)C(=NO)C(=N1)N
Rotational constants A, B, C (GHz): 2.29391, 1.74934, 0.9991
Dipole moment mu (Debye): 3.4281
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 1094.0943
Zero-point vibrational energy (Hartree): 0.10115
Internal energy at 0 K (Hartree): -469.991671
Internal energy at 298.15 K (Hartree): -469.983568
Enthalpy at 298.15 K (Hartree): -469.982624
Free energy at 298.15 K (Hartree): -470.024306
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1394.624319793
Atomization energy at 298.15 K (kcal/mol): -1401.981862818
Atomization enthalpy at 298.15 K (kcal/mol): -1409.685790811
Atomization free energy at 298.15 K (kcal/mol): -1298.095237832