Molecule SMILES: CC1OC1C1(O)CC1O
Rotational constants A, B, C (GHz): 2.94668, 1.15797, 1.0385
Dipole moment mu (Debye): 2.3453
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1231.609
Zero-point vibrational energy (Hartree): 0.156655
Internal energy at 0 K (Hartree): -460.119386
Internal energy at 298.15 K (Hartree): -460.110064
Enthalpy at 298.15 K (Hartree): -460.109119
Free energy at 298.15 K (Hartree): -460.15321
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -1783.5606730831
Atomization energy at 298.15 K (kcal/mol): -1794.5973013751
Atomization enthalpy at 298.15 K (kcal/mol): -1805.2655818841
Atomization free energy at 298.15 K (kcal/mol): -1655.018591978