Molecule SMILES: CC1(C)OC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.74958, 1.48729, 1.23153
Dipole moment mu (Debye): 1.9666
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1084.1957
Zero-point vibrational energy (Hartree): 0.156911
Internal energy at 0 K (Hartree): -423.022961
Internal energy at 298.15 K (Hartree): -423.014298
Enthalpy at 298.15 K (Hartree): -423.013354
Free energy at 298.15 K (Hartree): -423.056036
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1859.7289705211
Atomization energy at 298.15 K (kcal/mol): -1871.179754753
Atomization enthalpy at 298.15 K (kcal/mol): -1881.848662771
Atomization free energy at 298.15 K (kcal/mol): -1730.972908847