Molecule SMILES: C1OC2C3OCC2C1O3
Rotational constants A, B, C (GHz): 3.45068, 1.76474, 1.75497
Dipole moment mu (Debye): 2.3504
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 847.1951
Zero-point vibrational energy (Hartree): 0.140017
Internal energy at 0 K (Hartree): -458.963245
Internal energy at 298.15 K (Hartree): -458.957344
Enthalpy at 298.15 K (Hartree): -458.9564
Free energy at 298.15 K (Hartree): -458.993271
Heat capacity at 298.15 K (cal/mol K): 24.931
Atomization energy at 0 K (kcal/mol): -1685.923410228
Atomization energy at 298.15 K (kcal/mol): -1697.329641321
Atomization enthalpy at 298.15 K (kcal/mol): -1706.812557329
Atomization free energy at 298.15 K (kcal/mol): -1568.369011713