Molecule SMILES: CC1OC2(C)C(C)OC12
Rotational constants A, B, C (GHz): 2.16868, 1.68254, 1.33516
Dipole moment mu (Debye): 1.2577
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1104.3307
Zero-point vibrational energy (Hartree): 0.180549
Internal energy at 0 K (Hartree): -424.20675
Internal energy at 298.15 K (Hartree): -424.197534
Enthalpy at 298.15 K (Hartree): -424.19659
Free energy at 298.15 K (Hartree): -424.240127
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1974.7156022081
Atomization energy at 298.15 K (kcal/mol): -1987.5964794511
Atomization enthalpy at 298.15 K (kcal/mol): -1999.451379479
Atomization free energy at 298.15 K (kcal/mol): -1832.77808648