Molecule SMILES: CC1(O)C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.07292, 1.87283, 1.5667
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1008.2989
Zero-point vibrational energy (Hartree): 0.182527
Internal energy at 0 K (Hartree): -424.222056
Internal energy at 298.15 K (Hartree): -424.213326
Enthalpy at 298.15 K (Hartree): -424.212382
Free energy at 298.15 K (Hartree): -424.25435
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -1984.3202549621
Atomization energy at 298.15 K (kcal/mol): -1997.5061015791
Atomization enthalpy at 298.15 K (kcal/mol): -2009.361001607
Atomization free energy at 298.15 K (kcal/mol): -1841.703146987