Molecule SMILES: OC1CC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.19929, 1.35117, 1.13181
Dipole moment mu (Debye): 1.905
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1118.8022
Zero-point vibrational energy (Hartree): 0.160042
Internal energy at 0 K (Hartree): -423.001769
Internal energy at 298.15 K (Hartree): -422.993925
Enthalpy at 298.15 K (Hartree): -422.992981
Free energy at 298.15 K (Hartree): -423.034038
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1846.4307997931
Atomization energy at 298.15 K (kcal/mol): -1858.395513896
Atomization enthalpy at 298.15 K (kcal/mol): -1869.064421914
Atomization free energy at 298.15 K (kcal/mol): -1717.1689658651