Molecule SMILES: CC1CC2OC2C(=O)C1
Rotational constants A, B, C (GHz): 2.338, 1.58998, 1.07399
Dipole moment mu (Debye): 3.1773
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1148.7111
Zero-point vibrational energy (Hartree): 0.159849
Internal energy at 0 K (Hartree): -423.046047
Internal energy at 298.15 K (Hartree): -423.037918
Enthalpy at 298.15 K (Hartree): -423.036974
Free energy at 298.15 K (Hartree): -423.078743
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1874.2156432951
Atomization energy at 298.15 K (kcal/mol): -1886.001517333
Atomization enthalpy at 298.15 K (kcal/mol): -1896.670425351
Atomization free energy at 298.15 K (kcal/mol): -1745.22175571