Molecule SMILES: OC12CCC3CC1C2O3
Rotational constants A, B, C (GHz): 2.77753, 1.79548, 1.5304
Dipole moment mu (Debye): 0.9487
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 940.9554
Zero-point vibrational energy (Hartree): 0.162112
Internal energy at 0 K (Hartree): -423.028563
Internal energy at 298.15 K (Hartree): -423.021505
Enthalpy at 298.15 K (Hartree): -423.020561
Free energy at 298.15 K (Hartree): -423.059558
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1863.2442759391
Atomization energy at 298.15 K (kcal/mol): -1875.7022121161
Atomization enthalpy at 298.15 K (kcal/mol): -1886.371120134
Atomization free energy at 298.15 K (kcal/mol): -1733.182995545