Molecule SMILES: CC1OC2CC(C)OC12
Rotational constants A, B, C (GHz): 2.80288, 1.38682, 1.16562
Dipole moment mu (Debye): 1.3744
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1163.5109
Zero-point vibrational energy (Hartree): 0.182774
Internal energy at 0 K (Hartree): -424.227541
Internal energy at 298.15 K (Hartree): -424.21894
Enthalpy at 298.15 K (Hartree): -424.217996
Free energy at 298.15 K (Hartree): -424.261017
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1987.762141827
Atomization energy at 298.15 K (kcal/mol): -2001.028937105
Atomization enthalpy at 298.15 K (kcal/mol): -2012.883837133
Atomization free energy at 298.15 K (kcal/mol): -1845.88674949