Molecule SMILES: O=CCC12OC1C1OC21
Rotational constants A, B, C (GHz): 3.94697, 1.08136, 0.98051
Dipole moment mu (Debye): 3.5333
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1179.5607
Zero-point vibrational energy (Hartree): 0.109297
Internal energy at 0 K (Hartree): -457.665861
Internal energy at 298.15 K (Hartree): -457.658048
Enthalpy at 298.15 K (Hartree): -457.657104
Free energy at 298.15 K (Hartree): -457.699416
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1499.6548936861
Atomization energy at 298.15 K (kcal/mol): -1508.084222083
Atomization enthalpy at 298.15 K (kcal/mol): -1516.381146081
Atomization free energy at 298.15 K (kcal/mol): -1397.685936204