Molecule SMILES: CC1OC(C)C2(C)OC12
Rotational constants A, B, C (GHz): 2.51173, 1.55461, 1.15977
Dipole moment mu (Debye): 2.0948
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1158.294
Zero-point vibrational energy (Hartree): 0.180816
Internal energy at 0 K (Hartree): -424.232959
Internal energy at 298.15 K (Hartree): -424.223703
Enthalpy at 298.15 K (Hartree): -424.222758
Free energy at 298.15 K (Hartree): -424.26644
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -1991.1619855891
Atomization energy at 298.15 K (kcal/mol): -2004.017762472
Atomization enthalpy at 298.15 K (kcal/mol): -2015.872034991
Atomization free energy at 298.15 K (kcal/mol): -1849.2897307971