Molecule SMILES: c1c(oc(=O)o1)N(=O)=O
Rotational constants A, B, C (GHz): 4.61928, 1.17844, 0.93891
Dipole moment mu (Debye): 2.8556
Isotropic polarizability alpha (Bohr^3): 54.87
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.1158
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1087.0381
Zero-point vibrational energy (Hartree): 0.053253
Internal energy at 0 K (Hartree): -545.643999
Internal energy at 298.15 K (Hartree): -545.637264
Enthalpy at 298.15 K (Hartree): -545.63632
Free energy at 298.15 K (Hartree): -545.675969
Heat capacity at 298.15 K (cal/mol K): 23.622
Atomization energy at 0 K (kcal/mol): -1064.6656548861
Atomization energy at 298.15 K (kcal/mol): -1069.326791738
Atomization enthalpy at 298.15 K (kcal/mol): -1074.658735711
Atomization free energy at 298.15 K (kcal/mol): -994.3093458061