Molecule SMILES: CC1CC2OCOC12
Rotational constants A, B, C (GHz): 3.48523, 2.06155, 1.66906
Dipole moment mu (Debye): 1.3418
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 838.9195
Zero-point vibrational energy (Hartree): 0.15509
Internal energy at 0 K (Hartree): -384.932123
Internal energy at 298.15 K (Hartree): -384.924962
Enthalpy at 298.15 K (Hartree): -384.924018
Free energy at 298.15 K (Hartree): -384.963643
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1706.575358927
Atomization energy at 298.15 K (kcal/mol): -1718.079481424
Atomization enthalpy at 298.15 K (kcal/mol): -1728.156020946
Atomization free energy at 298.15 K (kcal/mol): -1585.970639163