Molecule SMILES: COc1coc(=O)cn1
Rotational constants A, B, C (GHz): 5.0638, 1.07831, 0.89401
Dipole moment mu (Debye): 3.6336
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 1217.287
Zero-point vibrational energy (Hartree): 0.100372
Internal energy at 0 K (Hartree): -473.851887
Internal energy at 298.15 K (Hartree): -473.844033
Enthalpy at 298.15 K (Hartree): -473.843089
Free energy at 298.15 K (Hartree): -473.885138
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1467.7837115761
Atomization energy at 298.15 K (kcal/mol): -1475.298131851
Atomization enthalpy at 298.15 K (kcal/mol): -1483.002059844
Atomization free energy at 298.15 K (kcal/mol): -1372.001365325