Molecule SMILES: O=C1OC2CCC(C2)O1
Rotational constants A, B, C (GHz): 3.02903, 1.65515, 1.45481
Dipole moment mu (Debye): 5.8186
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 942.9745
Zero-point vibrational energy (Hartree): 0.13911
Internal energy at 0 K (Hartree): -459.028594
Internal energy at 298.15 K (Hartree): -459.021842
Enthalpy at 298.15 K (Hartree): -459.020898
Free energy at 298.15 K (Hartree): -459.059946
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1726.9304958691
Atomization energy at 298.15 K (kcal/mol): -1737.802716803
Atomization enthalpy at 298.15 K (kcal/mol): -1747.285632811
Atomization free energy at 298.15 K (kcal/mol): -1610.2081742881