Molecule SMILES: CC12OC1C1(C)OC21
Rotational constants A, B, C (GHz): 4.32563, 1.67622, 1.64946
Dipole moment mu (Debye): 3.3599
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 867.9352
Zero-point vibrational energy (Hartree): 0.127477
Internal energy at 0 K (Hartree): -383.656991
Internal energy at 298.15 K (Hartree): -383.649461
Enthalpy at 298.15 K (Hartree): -383.648517
Free energy at 298.15 K (Hartree): -383.688288
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1534.2701726531
Atomization energy at 298.15 K (kcal/mol): -1543.765638841
Atomization enthalpy at 298.15 K (kcal/mol): -1552.656186353
Atomization free energy at 298.15 K (kcal/mol): -1426.896480154