Molecule SMILES: OC1C2CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.12974, 1.79369, 1.76536
Dipole moment mu (Debye): 0.9743
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 848.5227
Zero-point vibrational energy (Hartree): 0.139528
Internal energy at 0 K (Hartree): -458.958692
Internal energy at 298.15 K (Hartree): -458.952587
Enthalpy at 298.15 K (Hartree): -458.951643
Free energy at 298.15 K (Hartree): -458.988914
Heat capacity at 298.15 K (cal/mol K): 26.071
Atomization energy at 0 K (kcal/mol): -1683.0663617511
Atomization energy at 298.15 K (kcal/mol): -1694.344581008
Atomization enthalpy at 298.15 K (kcal/mol): -1703.827497016
Atomization free energy at 298.15 K (kcal/mol): -1565.6349550001