Molecule SMILES: COc1connc1=O
Rotational constants A, B, C (GHz): 2.76342, 1.55528, 1.00156
Dipole moment mu (Debye): 5.268
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1087.1905
Zero-point vibrational energy (Hartree): 0.08662
Internal energy at 0 K (Hartree): -489.828889
Internal energy at 298.15 K (Hartree): -489.820885
Enthalpy at 298.15 K (Hartree): -489.819941
Free energy at 298.15 K (Hartree): -489.861815
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1304.7480882501
Atomization energy at 298.15 K (kcal/mol): -1311.279201922
Atomization enthalpy at 298.15 K (kcal/mol): -1318.39013391
Atomization free energy at 298.15 K (kcal/mol): -1215.139175541