Molecule SMILES: c1cocc1N(=O)=O
Rotational constants A, B, C (GHz): 5.45754, 1.65359, 1.26907
Dipole moment mu (Debye): 3.8849
Isotropic polarizability alpha (Bohr^3): 55.97
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 847.0352
Zero-point vibrational energy (Hartree): 0.072927
Internal energy at 0 K (Hartree): -434.478256
Internal energy at 298.15 K (Hartree): -434.47222
Enthalpy at 298.15 K (Hartree): -434.471276
Free energy at 298.15 K (Hartree): -434.508961
Heat capacity at 298.15 K (cal/mol K): 21.706
Atomization energy at 0 K (kcal/mol): -1137.517567259
Atomization energy at 298.15 K (kcal/mol): -1143.506513155
Atomization enthalpy at 298.15 K (kcal/mol): -1149.432080642
Atomization free energy at 298.15 K (kcal/mol): -1062.635663271