Molecule SMILES: COc1cocc1CO
Rotational constants A, B, C (GHz): 2.60344, 1.25964, 0.85807
Dipole moment mu (Debye): 2.0886
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1304.8305
Zero-point vibrational energy (Hartree): 0.135199
Internal energy at 0 K (Hartree): -458.96447
Internal energy at 298.15 K (Hartree): -458.955431
Enthalpy at 298.15 K (Hartree): -458.954487
Free energy at 298.15 K (Hartree): -458.998989
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1686.6921087531
Atomization energy at 298.15 K (kcal/mol): -1696.129216604
Atomization enthalpy at 298.15 K (kcal/mol): -1705.612132612
Atomization free energy at 298.15 K (kcal/mol): -1571.957108175