Molecule SMILES: COC1C2COC1CO2
Rotational constants A, B, C (GHz): 2.98837, 1.41424, 1.34226
Dipole moment mu (Debye): 1.9032
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1054.168
Zero-point vibrational energy (Hartree): 0.160546
Internal energy at 0 K (Hartree): -460.141987
Internal energy at 298.15 K (Hartree): -460.134182
Enthalpy at 298.15 K (Hartree): -460.133238
Free energy at 298.15 K (Hartree): -460.174443
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1797.743003992
Atomization energy at 298.15 K (kcal/mol): -1809.7315634371
Atomization enthalpy at 298.15 K (kcal/mol): -1820.4004714551
Atomization free energy at 298.15 K (kcal/mol): -1668.3424905751