Molecule SMILES: C1OC2C3CC1CC2O3
Rotational constants A, B, C (GHz): 2.69971, 1.96296, 1.85035
Dipole moment mu (Debye): 1.4329
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 868.0483
Zero-point vibrational energy (Hartree): 0.163988
Internal energy at 0 K (Hartree): -423.026563
Internal energy at 298.15 K (Hartree): -423.020372
Enthalpy at 298.15 K (Hartree): -423.019428
Free energy at 298.15 K (Hartree): -423.056776
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1861.9892579391
Atomization energy at 298.15 K (kcal/mol): -1874.991244419
Atomization enthalpy at 298.15 K (kcal/mol): -1885.660152437
Atomization free energy at 298.15 K (kcal/mol): -1731.4372655071