Molecule SMILES: CC1(O)CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.19781, 1.82494, 1.54258
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1004.2379
Zero-point vibrational energy (Hartree): 0.182739
Internal energy at 0 K (Hartree): -424.223799
Internal energy at 298.15 K (Hartree): -424.215306
Enthalpy at 298.15 K (Hartree): -424.214361
Free energy at 298.15 K (Hartree): -424.25583
Heat capacity at 298.15 K (cal/mol K): 35.084
Atomization energy at 0 K (kcal/mol): -1985.4140031491
Atomization energy at 298.15 K (kcal/mol): -1998.7485693991
Atomization enthalpy at 298.15 K (kcal/mol): -2010.602841918
Atomization free energy at 298.15 K (kcal/mol): -1842.631860307