Molecule SMILES: c1c(coc1N(=O)=O)N
Rotational constants A, B, C (GHz): 4.61117, 1.09735, 0.88727
Dipole moment mu (Debye): 6.1326
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 1198.2209
Zero-point vibrational energy (Hartree): 0.08949
Internal energy at 0 K (Hartree): -489.816804
Internal energy at 298.15 K (Hartree): -489.809263
Enthalpy at 298.15 K (Hartree): -489.808319
Free energy at 298.15 K (Hartree): -489.849197
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1297.164641985
Atomization energy at 298.15 K (kcal/mol): -1303.986292324
Atomization enthalpy at 298.15 K (kcal/mol): -1311.097224312
Atomization free energy at 298.15 K (kcal/mol): -1207.221266979