Molecule SMILES: O=C1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.96985, 1.93866, 1.45197
Dipole moment mu (Debye): 4.3587
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 853.5475
Zero-point vibrational energy (Hartree): 0.132364
Internal energy at 0 K (Hartree): -383.768958
Internal energy at 298.15 K (Hartree): -383.762373
Enthalpy at 298.15 K (Hartree): -383.761429
Free energy at 298.15 K (Hartree): -383.799794
Heat capacity at 298.15 K (cal/mol K): 25.637
Atomization energy at 0 K (kcal/mol): -1604.5304728561
Atomization energy at 298.15 K (kcal/mol): -1614.618935049
Atomization enthalpy at 298.15 K (kcal/mol): -1623.509482561
Atomization free energy at 298.15 K (kcal/mol): -1496.8674987081