Molecule SMILES: CC(O)C12OC1CC2O
Rotational constants A, B, C (GHz): 2.6288, 1.43429, 1.09609
Dipole moment mu (Debye): 1.0929
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1144.0289
Zero-point vibrational energy (Hartree): 0.157639
Internal energy at 0 K (Hartree): -460.124544
Internal energy at 298.15 K (Hartree): -460.115537
Enthalpy at 298.15 K (Hartree): -460.114593
Free energy at 298.15 K (Hartree): -460.158122
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1786.7973645051
Atomization energy at 298.15 K (kcal/mol): -1798.031658132
Atomization enthalpy at 298.15 K (kcal/mol): -1808.70056615
Atomization free energy at 298.15 K (kcal/mol): -1658.100916186