Molecule SMILES: N=C1OC2=C(O1)C=NO2
Rotational constants A, B, C (GHz): 5.45117, 1.38698, 1.10566
Dipole moment mu (Debye): 0.2043
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 966.0739
Zero-point vibrational energy (Hartree): 0.067006
Internal energy at 0 K (Hartree): -488.644598
Internal energy at 298.15 K (Hartree): -488.638518
Enthalpy at 298.15 K (Hartree): -488.637574
Free energy at 298.15 K (Hartree): -488.675228
Heat capacity at 298.15 K (cal/mol K): 23.204
Atomization energy at 0 K (kcal/mol): -1189.446447045
Atomization energy at 298.15 K (kcal/mol): -1195.407782545
Atomization enthalpy at 298.15 K (kcal/mol): -1201.332722523
Atomization free energy at 298.15 K (kcal/mol): -1111.767735444