Molecule SMILES: CC12OC3CC1(O)C2O3
Rotational constants A, B, C (GHz): 2.45949, 2.02693, 1.54402
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 911.9654
Zero-point vibrational energy (Hartree): 0.136341
Internal energy at 0 K (Hartree): -458.946972
Internal energy at 298.15 K (Hartree): -458.939645
Enthalpy at 298.15 K (Hartree): -458.938701
Free energy at 298.15 K (Hartree): -458.978267
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1675.7119562711
Atomization energy at 298.15 K (kcal/mol): -1686.2233595301
Atomization enthalpy at 298.15 K (kcal/mol): -1695.706275538
Atomization free energy at 298.15 K (kcal/mol): -1558.953866677