Molecule SMILES: C1OC2CC3OC3C2O1
Rotational constants A, B, C (GHz): 2.95066, 1.86416, 1.53285
Dipole moment mu (Debye): 2.491
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 894.968
Zero-point vibrational energy (Hartree): 0.138582
Internal energy at 0 K (Hartree): -458.950966
Internal energy at 298.15 K (Hartree): -458.944281
Enthalpy at 298.15 K (Hartree): -458.943337
Free energy at 298.15 K (Hartree): -458.982333
Heat capacity at 298.15 K (cal/mol K): 26.288
Atomization energy at 0 K (kcal/mol): -1678.2182272171
Atomization energy at 298.15 K (kcal/mol): -1689.132491254
Atomization enthalpy at 298.15 K (kcal/mol): -1698.615407262
Atomization free energy at 298.15 K (kcal/mol): -1561.505318271