Molecule SMILES: CC1(O)CC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.86709, 1.11481, 1.03516
Dipole moment mu (Debye): 1.1727
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1279.5074
Zero-point vibrational energy (Hartree): 0.179932
Internal energy at 0 K (Hartree): -424.192052
Internal energy at 298.15 K (Hartree): -424.182341
Enthalpy at 298.15 K (Hartree): -424.181396
Free energy at 298.15 K (Hartree): -424.226246
Heat capacity at 298.15 K (cal/mol K): 37.811
Atomization energy at 0 K (kcal/mol): -1965.4924749261
Atomization energy at 298.15 K (kcal/mol): -1978.0627352141
Atomization enthalpy at 298.15 K (kcal/mol): -1989.917007733
Atomization free energy at 298.15 K (kcal/mol): -1824.067634051