Molecule SMILES: O=C1CC2(O1)C1CC2O1
Rotational constants A, B, C (GHz): 4.85361, 1.21004, 1.09005
Dipole moment mu (Debye): 4.641
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1070.2771
Zero-point vibrational energy (Hartree): 0.11223
Internal energy at 0 K (Hartree): -457.710496
Internal energy at 298.15 K (Hartree): -457.703694
Enthalpy at 298.15 K (Hartree): -457.70275
Free energy at 298.15 K (Hartree): -457.741856
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1527.6637579011
Atomization energy at 298.15 K (kcal/mol): -1536.727497897
Atomization enthalpy at 298.15 K (kcal/mol): -1545.024421895
Atomization free energy at 298.15 K (kcal/mol): -1424.317418164