Molecule SMILES: COc1nc(no1)CO
Rotational constants A, B, C (GHz): 5.05323, 0.94464, 0.82137
Dipole moment mu (Debye): 3.4188
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1351.732
Zero-point vibrational energy (Hartree): 0.112262
Internal energy at 0 K (Hartree): -491.071692
Internal energy at 298.15 K (Hartree): -491.063127
Enthalpy at 298.15 K (Hartree): -491.062182
Free energy at 298.15 K (Hartree): -491.105742
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1456.7665360631
Atomization energy at 298.15 K (kcal/mol): -1464.7227226741
Atomization enthalpy at 298.15 K (kcal/mol): -1473.019019163
Atomization free energy at 298.15 K (kcal/mol): -1354.491981698