Molecule SMILES: c1c(coc1N)N(=O)=O
Rotational constants A, B, C (GHz): 4.72693, 1.06949, 0.87297
Dipole moment mu (Debye): 5.5449
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1455
Electronic spatial extent r2 (Bohr^2): 1208.5479
Zero-point vibrational energy (Hartree): 0.089436
Internal energy at 0 K (Hartree): -489.825267
Internal energy at 298.15 K (Hartree): -489.81766
Enthalpy at 298.15 K (Hartree): -489.816716
Free energy at 298.15 K (Hartree): -489.857778
Heat capacity at 298.15 K (cal/mol K): 27.779
Atomization energy at 0 K (kcal/mol): -1302.475250652
Atomization energy at 298.15 K (kcal/mol): -1309.255485397
Atomization enthalpy at 298.15 K (kcal/mol): -1316.366417385
Atomization free energy at 298.15 K (kcal/mol): -1212.605921708