Molecule SMILES: CC1COC(C)OC1
Rotational constants A, B, C (GHz): 3.49699, 1.67924, 1.44979
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 971.5919
Zero-point vibrational energy (Hartree): 0.177641
Internal energy at 0 K (Hartree): -386.157495
Internal energy at 298.15 K (Hartree): -386.149411
Enthalpy at 298.15 K (Hartree): -386.148467
Free energy at 298.15 K (Hartree): -386.189515
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1847.655697361
Atomization energy at 298.15 K (kcal/mol): -1860.357734539
Atomization enthalpy at 298.15 K (kcal/mol): -1871.620266071
Atomization free energy at 298.15 K (kcal/mol): -1713.993770325