Molecule SMILES: C1OC2C3COC2C1O3
Rotational constants A, B, C (GHz): 3.40809, 1.77421, 1.76667
Dipole moment mu (Debye): 0.3949
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 846.7421
Zero-point vibrational energy (Hartree): 0.139609
Internal energy at 0 K (Hartree): -458.952393
Internal energy at 298.15 K (Hartree): -458.946442
Enthalpy at 298.15 K (Hartree): -458.945498
Free energy at 298.15 K (Hartree): -458.982438
Heat capacity at 298.15 K (cal/mol K): 25.147
Atomization energy at 0 K (kcal/mol): -1679.11368256
Atomization energy at 298.15 K (kcal/mol): -1690.488538203
Atomization enthalpy at 298.15 K (kcal/mol): -1699.971454211
Atomization free energy at 298.15 K (kcal/mol): -1561.5712067161