Molecule SMILES: N=C1ON=CC(=O)O1
Rotational constants A, B, C (GHz): 3.97168, 2.14985, 1.39483
Dipole moment mu (Debye): 2.4557
Isotropic polarizability alpha (Bohr^3): 52.98
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 777.1718
Zero-point vibrational energy (Hartree): 0.059858
Internal energy at 0 K (Hartree): -450.584081
Internal energy at 298.15 K (Hartree): -450.577812
Enthalpy at 298.15 K (Hartree): -450.576867
Free energy at 298.15 K (Hartree): -450.615389
Heat capacity at 298.15 K (cal/mol K): 22.105
Atomization energy at 0 K (kcal/mol): -1055.3195358401
Atomization energy at 298.15 K (kcal/mol): -1060.273091886
Atomization enthalpy at 298.15 K (kcal/mol): -1065.605035859
Atomization free energy at 298.15 K (kcal/mol): -987.193393746