Molecule SMILES: O=CC1CCCC2OC12
Rotational constants A, B, C (GHz): 3.07887, 1.25855, 0.99375
Dipole moment mu (Debye): 3.2151
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1199.5222
Zero-point vibrational energy (Hartree): 0.160189
Internal energy at 0 K (Hartree): -423.034576
Internal energy at 298.15 K (Hartree): -423.026445
Enthalpy at 298.15 K (Hartree): -423.025501
Free energy at 298.15 K (Hartree): -423.067962
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1867.0174875561
Atomization energy at 298.15 K (kcal/mol): -1878.8021065761
Atomization enthalpy at 298.15 K (kcal/mol): -1889.471014594
Atomization free energy at 298.15 K (kcal/mol): -1738.4565811811