Molecule SMILES: OC1C(O)C11CC2OC12
Rotational constants A, B, C (GHz): 3.22499, 1.25999, 1.15399
Dipole moment mu (Debye): 0.6523
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1093.97
Zero-point vibrational energy (Hartree): 0.134486
Internal energy at 0 K (Hartree): -458.884509
Internal energy at 298.15 K (Hartree): -458.876358
Enthalpy at 298.15 K (Hartree): -458.875414
Free energy at 298.15 K (Hartree): -458.917133
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1636.5158616041
Atomization energy at 298.15 K (kcal/mol): -1646.510197447
Atomization enthalpy at 298.15 K (kcal/mol): -1655.993113455
Atomization free energy at 298.15 K (kcal/mol): -1520.591731471