Molecule SMILES: O=C1ON=NC(=O)N=C1
Rotational constants A, B, C (GHz): 1.72557, 1.29584, 0.80228
Dipole moment mu (Debye): 2.4033
Isotropic polarizability alpha (Bohr^3): 53.32
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1294.5455
Zero-point vibrational energy (Hartree): 0.048642
Internal energy at 0 K (Hartree): -504.798851
Internal energy at 298.15 K (Hartree): -504.788612
Enthalpy at 298.15 K (Hartree): -504.787668
Free energy at 298.15 K (Hartree): -504.839551
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1137.637421478
Atomization energy at 298.15 K (kcal/mol): -1140.0997667941
Atomization enthalpy at 298.15 K (kcal/mol): -1145.431710767
Atomization free energy at 298.15 K (kcal/mol): -1072.655099474