Molecule SMILES: OC1C2C1C1(O)C(O)C21
Rotational constants A, B, C (GHz): 2.5941, 1.4194, 1.14686
Dipole moment mu (Debye): 2.2084
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1093.5586
Zero-point vibrational energy (Hartree): 0.133318
Internal energy at 0 K (Hartree): -458.860218
Internal energy at 298.15 K (Hartree): -458.8516
Enthalpy at 298.15 K (Hartree): -458.850656
Free energy at 298.15 K (Hartree): -458.892756
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1621.2730404851
Atomization energy at 298.15 K (kcal/mol): -1630.9743296251
Atomization enthalpy at 298.15 K (kcal/mol): -1640.4572456331
Atomization free energy at 298.15 K (kcal/mol): -1505.294944578