Molecule SMILES: CC1(O)C2C3OC1OC23
Rotational constants A, B, C (GHz): 2.83014, 1.92191, 1.67602
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 871.8343
Zero-point vibrational energy (Hartree): 0.136284
Internal energy at 0 K (Hartree): -458.942367
Internal energy at 298.15 K (Hartree): -458.935218
Enthalpy at 298.15 K (Hartree): -458.934274
Free energy at 298.15 K (Hartree): -458.973415
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1672.8222773261
Atomization energy at 298.15 K (kcal/mol): -1683.4453771871
Atomization enthalpy at 298.15 K (kcal/mol): -1692.9282931951
Atomization free energy at 298.15 K (kcal/mol): -1555.909193009