Molecule SMILES: OC1CC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.47583, 1.55091, 1.41103
Dipole moment mu (Debye): 2.5872
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 965.7965
Zero-point vibrational energy (Hartree): 0.162561
Internal energy at 0 K (Hartree): -423.009433
Internal energy at 298.15 K (Hartree): -423.002686
Enthalpy at 298.15 K (Hartree): -423.001742
Free energy at 298.15 K (Hartree): -423.040252
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1851.2400287691
Atomization energy at 298.15 K (kcal/mol): -1863.8931202451
Atomization enthalpy at 298.15 K (kcal/mol): -1874.562028263
Atomization free energy at 298.15 K (kcal/mol): -1721.0683067911