Molecule SMILES: CC1C2OC2C2COC12
Rotational constants A, B, C (GHz): 2.41719, 2.03815, 1.44202
Dipole moment mu (Debye): 2.6923
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 963.2479
Zero-point vibrational energy (Hartree): 0.160751
Internal energy at 0 K (Hartree): -422.999909
Internal energy at 298.15 K (Hartree): -422.992461
Enthalpy at 298.15 K (Hartree): -422.991517
Free energy at 298.15 K (Hartree): -423.031714
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1845.2636330531
Atomization energy at 298.15 K (kcal/mol): -1857.47684072
Atomization enthalpy at 298.15 K (kcal/mol): -1868.145748738
Atomization free energy at 298.15 K (kcal/mol): -1715.7106349491