Molecule SMILES: COC1C2COC1C2O
Rotational constants A, B, C (GHz): 2.59893, 1.44923, 1.18664
Dipole moment mu (Debye): 1.6146
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1112.8018
Zero-point vibrational energy (Hartree): 0.159332
Internal energy at 0 K (Hartree): -460.115593
Internal energy at 298.15 K (Hartree): -460.107232
Enthalpy at 298.15 K (Hartree): -460.106288
Free energy at 298.15 K (Hartree): -460.148653
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1781.1805314461
Atomization energy at 298.15 K (kcal/mol): -1792.820195887
Atomization enthalpy at 298.15 K (kcal/mol): -1803.489103905
Atomization free energy at 298.15 K (kcal/mol): -1652.159033465