Molecule SMILES: COc1nc(=O)cno1
Rotational constants A, B, C (GHz): 3.0432, 1.44366, 0.98525
Dipole moment mu (Debye): 2.533
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1105.9999
Zero-point vibrational energy (Hartree): 0.088791
Internal energy at 0 K (Hartree): -489.879726
Internal energy at 298.15 K (Hartree): -489.87204
Enthalpy at 298.15 K (Hartree): -489.871095
Free energy at 298.15 K (Hartree): -489.912541
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1336.6487632831
Atomization energy at 298.15 K (kcal/mol): -1343.379424817
Atomization enthalpy at 298.15 K (kcal/mol): -1350.489729296
Atomization free energy at 298.15 K (kcal/mol): -1246.970197075