Molecule SMILES: CC1(C)OC2(C)COC12
Rotational constants A, B, C (GHz): 2.446, 1.66011, 1.25851
Dipole moment mu (Debye): 1.3298
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1103.5192
Zero-point vibrational energy (Hartree): 0.180035
Internal energy at 0 K (Hartree): -424.205311
Internal energy at 298.15 K (Hartree): -424.196042
Enthalpy at 298.15 K (Hartree): -424.195098
Free energy at 298.15 K (Hartree): -424.238588
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1973.8126167571
Atomization energy at 298.15 K (kcal/mol): -1986.660236023
Atomization enthalpy at 298.15 K (kcal/mol): -1998.515136051
Atomization free energy at 298.15 K (kcal/mol): -1831.812350129