Molecule SMILES: CC12C(O)C1C1OC21
Rotational constants A, B, C (GHz): 2.87335, 2.4368, 1.76023
Dipole moment mu (Debye): 3.0506
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 796.3941
Zero-point vibrational energy (Hartree): 0.129504
Internal energy at 0 K (Hartree): -383.655056
Internal energy at 298.15 K (Hartree): -383.64807
Enthalpy at 298.15 K (Hartree): -383.647125
Free energy at 298.15 K (Hartree): -383.685721
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1533.0559427381
Atomization energy at 298.15 K (kcal/mol): -1542.892773822
Atomization enthalpy at 298.15 K (kcal/mol): -1551.782693825
Atomization free energy at 298.15 K (kcal/mol): -1425.285664551