Molecule SMILES: C1COC2(CO1)COC2
Rotational constants A, B, C (GHz): 3.3878, 1.3146, 1.17414
Dipole moment mu (Debye): 1.9278
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1099.1455
Zero-point vibrational energy (Hartree): 0.160581
Internal energy at 0 K (Hartree): -460.1316
Internal energy at 298.15 K (Hartree): -460.123856
Enthalpy at 298.15 K (Hartree): -460.122912
Free energy at 298.15 K (Hartree): -460.16406
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1791.2250680091
Atomization energy at 298.15 K (kcal/mol): -1803.251905503
Atomization enthalpy at 298.15 K (kcal/mol): -1813.920813521
Atomization free energy at 298.15 K (kcal/mol): -1661.827064628