Molecule SMILES: CC1C2OCCC12O
Rotational constants A, B, C (GHz): 2.5026, 2.34431, 1.69173
Dipole moment mu (Debye): 1.4155
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 859.2919
Zero-point vibrational energy (Hartree): 0.153631
Internal energy at 0 K (Hartree): -384.922111
Internal energy at 298.15 K (Hartree): -384.914298
Enthalpy at 298.15 K (Hartree): -384.913354
Free energy at 298.15 K (Hartree): -384.953881
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1700.292738819
Atomization energy at 298.15 K (kcal/mol): -1711.387725448
Atomization enthalpy at 298.15 K (kcal/mol): -1721.46426497
Atomization free energy at 298.15 K (kcal/mol): -1579.844896305