Molecule SMILES: CC1COC2C1OC2=O
Rotational constants A, B, C (GHz): 3.55802, 1.37144, 1.17874
Dipole moment mu (Debye): 4.1622
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1060.124
Zero-point vibrational energy (Hartree): 0.136986
Internal energy at 0 K (Hartree): -458.9936
Internal energy at 298.15 K (Hartree): -458.986001
Enthalpy at 298.15 K (Hartree): -458.985057
Free energy at 298.15 K (Hartree): -459.025859
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1704.9714459231
Atomization energy at 298.15 K (kcal/mol): -1715.3121667341
Atomization enthalpy at 298.15 K (kcal/mol): -1724.795082742
Atomization free energy at 298.15 K (kcal/mol): -1588.8182750051