Molecule SMILES: COc1cnoc1
Rotational constants A, B, C (GHz): 7.85439, 2.02523, 1.62679
Dipole moment mu (Debye): 3.6759
Isotropic polarizability alpha (Bohr^3): 51.78
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 711.8012
Zero-point vibrational energy (Hartree): 0.090653
Internal energy at 0 K (Hartree): -360.485823
Internal energy at 298.15 K (Hartree): -360.479791
Enthalpy at 298.15 K (Hartree): -360.478846
Free energy at 298.15 K (Hartree): -360.515879
Heat capacity at 298.15 K (cal/mol K): 21.428
Atomization energy at 0 K (kcal/mol): -1182.447211659
Atomization energy at 298.15 K (kcal/mol): -1189.327220335
Atomization enthalpy at 298.15 K (kcal/mol): -1195.845783827
Atomization free energy at 298.15 K (kcal/mol): -1103.170234635