Molecule SMILES: O=CCC1CCC2OC12
Rotational constants A, B, C (GHz): 4.11415, 0.93317, 0.83218
Dipole moment mu (Debye): 2.7774
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1373.9679
Zero-point vibrational energy (Hartree): 0.159335
Internal energy at 0 K (Hartree): -423.031227
Internal energy at 298.15 K (Hartree): -423.022895
Enthalpy at 298.15 K (Hartree): -423.021951
Free energy at 298.15 K (Hartree): -423.065209
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1864.9159599151
Atomization energy at 298.15 K (kcal/mol): -1876.5744496261
Atomization enthalpy at 298.15 K (kcal/mol): -1887.243357644
Atomization free energy at 298.15 K (kcal/mol): -1736.7290489041