Molecule SMILES: COc1coc(=O)o1
Rotational constants A, B, C (GHz): 5.21605, 1.52316, 1.22107
Dipole moment mu (Debye): 4.4409
Isotropic polarizability alpha (Bohr^3): 52.73
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 917.4141
Zero-point vibrational energy (Hartree): 0.083119
Internal energy at 0 K (Hartree): -455.645111
Internal energy at 298.15 K (Hartree): -455.638102
Enthalpy at 298.15 K (Hartree): -455.637158
Free energy at 298.15 K (Hartree): -455.677036
Heat capacity at 298.15 K (cal/mol K): 24.403
Atomization energy at 0 K (kcal/mol): -1254.1489000351
Atomization energy at 298.15 K (kcal/mol): -1260.415832418
Atomization enthalpy at 298.15 K (kcal/mol): -1266.9343959101
Atomization free energy at 298.15 K (kcal/mol): -1173.399159388