Molecule SMILES: OC1C2CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.00333, 1.72816, 1.69017
Dipole moment mu (Debye): 1.8741
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 902.2111
Zero-point vibrational energy (Hartree): 0.163304
Internal energy at 0 K (Hartree): -423.031693
Internal energy at 298.15 K (Hartree): -423.025139
Enthalpy at 298.15 K (Hartree): -423.024194
Free energy at 298.15 K (Hartree): -423.062227
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1865.2083791091
Atomization energy at 298.15 K (kcal/mol): -1877.9825798221
Atomization enthalpy at 298.15 K (kcal/mol): -1888.650860331
Atomization free energy at 298.15 K (kcal/mol): -1734.8578170661