Molecule SMILES: CC1C2OC(C)(C=O)C12
Rotational constants A, B, C (GHz): 2.28154, 1.75518, 1.237
Dipole moment mu (Debye): 3.6862
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1073.838
Zero-point vibrational energy (Hartree): 0.156454
Internal energy at 0 K (Hartree): -422.992953
Internal energy at 298.15 K (Hartree): -422.983956
Enthalpy at 298.15 K (Hartree): -422.983012
Free energy at 298.15 K (Hartree): -423.026339
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1840.8986804491
Atomization energy at 298.15 K (kcal/mol): -1852.139876675
Atomization enthalpy at 298.15 K (kcal/mol): -1862.808784693
Atomization free energy at 298.15 K (kcal/mol): -1712.337774074