Molecule SMILES: Cc1nc(co1)N(=O)=O
Rotational constants A, B, C (GHz): 4.56545, 1.11626, 0.90199
Dipole moment mu (Debye): 5.202
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1196.6536
Zero-point vibrational energy (Hartree): 0.088676
Internal energy at 0 K (Hartree): -489.836474
Internal energy at 298.15 K (Hartree): -489.828826
Enthalpy at 298.15 K (Hartree): -489.827882
Free energy at 298.15 K (Hartree): -489.869529
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1309.507744015
Atomization energy at 298.15 K (kcal/mol): -1316.262250891
Atomization enthalpy at 298.15 K (kcal/mol): -1323.3731828791
Atomization free energy at 298.15 K (kcal/mol): -1219.979779967