Molecule SMILES: CC1OCC2(C)COC12
Rotational constants A, B, C (GHz): 2.72148, 1.53421, 1.25822
Dipole moment mu (Debye): 2.1176
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1103.7442
Zero-point vibrational energy (Hartree): 0.182751
Internal energy at 0 K (Hartree): -424.224757
Internal energy at 298.15 K (Hartree): -424.216169
Enthalpy at 298.15 K (Hartree): -424.215224
Free energy at 298.15 K (Hartree): -424.257572
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1986.0151567711
Atomization energy at 298.15 K (kcal/mol): -1999.2901096661
Atomization enthalpy at 298.15 K (kcal/mol): -2011.144382185
Atomization free energy at 298.15 K (kcal/mol): -1843.7249809851