Molecule SMILES: CC1(O)C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.1034, 1.70874, 1.40458
Dipole moment mu (Debye): 1.1796
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1032.7886
Zero-point vibrational energy (Hartree): 0.15662
Internal energy at 0 K (Hartree): -460.110762
Internal energy at 298.15 K (Hartree): -460.101431
Enthalpy at 298.15 K (Hartree): -460.100487
Free energy at 298.15 K (Hartree): -460.143821
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1778.1490354671
Atomization energy at 298.15 K (kcal/mol): -1789.180016178
Atomization enthalpy at 298.15 K (kcal/mol): -1799.848924196
Atomization free energy at 298.15 K (kcal/mol): -1649.126909977