Molecule SMILES: CCC12OC3CC1C2O3
Rotational constants A, B, C (GHz): 3.48053, 1.41165, 1.35654
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1042.9248
Zero-point vibrational energy (Hartree): 0.160853
Internal energy at 0 K (Hartree): -423.024015
Internal energy at 298.15 K (Hartree): -423.016643
Enthalpy at 298.15 K (Hartree): -423.015699
Free energy at 298.15 K (Hartree): -423.055941
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1860.3903650071
Atomization energy at 298.15 K (kcal/mol): -1872.651263358
Atomization enthalpy at 298.15 K (kcal/mol): -1883.320171376
Atomization free energy at 298.15 K (kcal/mol): -1730.913295492