Molecule SMILES: COc1nc(on1)CO
Rotational constants A, B, C (GHz): 4.92972, 0.95024, 0.8064
Dipole moment mu (Debye): 1.5763
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1362.5135
Zero-point vibrational energy (Hartree): 0.112013
Internal energy at 0 K (Hartree): -491.071479
Internal energy at 298.15 K (Hartree): -491.062837
Enthalpy at 298.15 K (Hartree): -491.061893
Free energy at 298.15 K (Hartree): -491.105637
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1456.6328766461
Atomization energy at 298.15 K (kcal/mol): -1464.540745064
Atomization enthalpy at 298.15 K (kcal/mol): -1472.837669062
Atomization free energy at 298.15 K (kcal/mol): -1354.426093253