Molecule SMILES: C1C2CCC3OC1C2O3
Rotational constants A, B, C (GHz): 2.38241, 2.29801, 1.81541
Dipole moment mu (Debye): 1.5716
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 866.1347
Zero-point vibrational energy (Hartree): 0.16369
Internal energy at 0 K (Hartree): -423.036359
Internal energy at 298.15 K (Hartree): -423.03009
Enthalpy at 298.15 K (Hartree): -423.029146
Free energy at 298.15 K (Hartree): -423.066667
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1868.1363361031
Atomization energy at 298.15 K (kcal/mol): -1881.089376881
Atomization enthalpy at 298.15 K (kcal/mol): -1891.7582848991
Atomization free energy at 298.15 K (kcal/mol): -1737.6439570261