Molecule SMILES: COc1cocn1
Rotational constants A, B, C (GHz): 7.98132, 2.11068, 1.687
Dipole moment mu (Debye): 0.1961
Isotropic polarizability alpha (Bohr^3): 51.81
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 693.5577
Zero-point vibrational energy (Hartree): 0.091093
Internal energy at 0 K (Hartree): -360.529236
Internal energy at 298.15 K (Hartree): -360.523085
Enthalpy at 298.15 K (Hartree): -360.52214
Free energy at 298.15 K (Hartree): -360.559696
Heat capacity at 298.15 K (cal/mol K): 21.379
Atomization energy at 0 K (kcal/mol): -1209.6892598761
Atomization energy at 298.15 K (kcal/mol): -1216.494594981
Atomization enthalpy at 298.15 K (kcal/mol): -1223.013158473
Atomization free energy at 298.15 K (kcal/mol): -1130.665796488