Molecule SMILES: CC(=O)C12OC3C1CC23
Rotational constants A, B, C (GHz): 3.09134, 1.59905, 1.21687
Dipole moment mu (Debye): 1.6823
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1029.5475
Zero-point vibrational energy (Hartree): 0.134031
Internal energy at 0 K (Hartree): -421.750668
Internal energy at 298.15 K (Hartree): -421.74272
Enthalpy at 298.15 K (Hartree): -421.741775
Free energy at 298.15 K (Hartree): -421.784044
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1689.2052822981
Atomization energy at 298.15 K (kcal/mol): -1699.3276299771
Atomization enthalpy at 298.15 K (kcal/mol): -1708.809918476
Atomization free energy at 298.15 K (kcal/mol): -1574.0090626051