Molecule SMILES: CC1OC(=O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.33094, 1.70348, 1.13817
Dipole moment mu (Debye): 3.5211
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1043.8025
Zero-point vibrational energy (Hartree): 0.11117
Internal energy at 0 K (Hartree): -494.945411
Internal energy at 298.15 K (Hartree): -494.937046
Enthalpy at 298.15 K (Hartree): -494.936101
Free energy at 298.15 K (Hartree): -494.978544
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1538.3991818731
Atomization energy at 298.15 K (kcal/mol): -1546.481497793
Atomization enthalpy at 298.15 K (kcal/mol): -1554.777794282
Atomization free energy at 298.15 K (kcal/mol): -1435.909391921