Molecule SMILES: COc1conc1CO
Rotational constants A, B, C (GHz): 2.73928, 1.24564, 0.8665
Dipole moment mu (Debye): 4.4501
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1280.4364
Zero-point vibrational energy (Hartree): 0.123303
Internal energy at 0 K (Hartree): -474.991176
Internal energy at 298.15 K (Hartree): -474.982322
Enthalpy at 298.15 K (Hartree): -474.981378
Free energy at 298.15 K (Hartree): -475.025471
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1554.846192763
Atomization energy at 298.15 K (kcal/mol): -1563.510209526
Atomization enthalpy at 298.15 K (kcal/mol): -1572.400129529
Atomization free energy at 298.15 K (kcal/mol): -1446.348004136