Molecule SMILES: CC12OCC(CO1)C2O
Rotational constants A, B, C (GHz): 2.17031, 2.0427, 1.60665
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 944.9432
Zero-point vibrational energy (Hartree): 0.16042
Internal energy at 0 K (Hartree): -460.174423
Internal energy at 298.15 K (Hartree): -460.166665
Enthalpy at 298.15 K (Hartree): -460.165721
Free energy at 298.15 K (Hartree): -460.206082
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1818.0968859161
Atomization energy at 298.15 K (kcal/mol): -1830.1149382841
Atomization enthalpy at 298.15 K (kcal/mol): -1840.7838463021
Atomization free energy at 298.15 K (kcal/mol): -1688.196247826