Molecule SMILES: O=CC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.42429, 1.58191, 1.2303
Dipole moment mu (Debye): 3.2145
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1080.8649
Zero-point vibrational energy (Hartree): 0.158971
Internal energy at 0 K (Hartree): -423.020511
Internal energy at 298.15 K (Hartree): -423.012036
Enthalpy at 298.15 K (Hartree): -423.011092
Free energy at 298.15 K (Hartree): -423.054231
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1858.1915734711
Atomization energy at 298.15 K (kcal/mol): -1869.7603293951
Atomization enthalpy at 298.15 K (kcal/mol): -1880.429237413
Atomization free energy at 298.15 K (kcal/mol): -1729.840255102