Molecule SMILES: CCC(O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.69831, 0.76232, 0.6843
Dipole moment mu (Debye): 1.475
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1711.0911
Zero-point vibrational energy (Hartree): 0.20415
Internal energy at 0 K (Hartree): -425.417273
Internal energy at 298.15 K (Hartree): -425.406865
Enthalpy at 298.15 K (Hartree): -425.405921
Free energy at 298.15 K (Hartree): -425.452929
Heat capacity at 298.15 K (cal/mol K): 38.769
Atomization energy at 0 K (kcal/mol): -2106.4780595011
Atomization energy at 298.15 K (kcal/mol): -2120.388051504
Atomization enthalpy at 298.15 K (kcal/mol): -2133.428943542
Atomization free energy at 298.15 K (kcal/mol): -1952.599675012