Molecule SMILES: CC(O)C1(O)C2COC12
Rotational constants A, B, C (GHz): 2.43182, 1.62796, 1.20676
Dipole moment mu (Debye): 1.7178
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1078.6538
Zero-point vibrational energy (Hartree): 0.157881
Internal energy at 0 K (Hartree): -460.102121
Internal energy at 298.15 K (Hartree): -460.093432
Enthalpy at 298.15 K (Hartree): -460.092487
Free energy at 298.15 K (Hartree): -460.135043
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1772.7267301981
Atomization energy at 298.15 K (kcal/mol): -1784.160571687
Atomization enthalpy at 298.15 K (kcal/mol): -1794.828852196
Atomization free energy at 298.15 K (kcal/mol): -1643.618635975