Molecule SMILES: CC12CC3(CO)OC1C23
Rotational constants A, B, C (GHz): 4.08581, 1.17369, 1.09368
Dipole moment mu (Debye): 2.3799
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1170.7976
Zero-point vibrational energy (Hartree): 0.158215
Internal energy at 0 K (Hartree): -422.959579
Internal energy at 298.15 K (Hartree): -422.951196
Enthalpy at 298.15 K (Hartree): -422.950252
Free energy at 298.15 K (Hartree): -422.992406
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1819.9561950831
Atomization energy at 298.15 K (kcal/mol): -1831.582681835
Atomization enthalpy at 298.15 K (kcal/mol): -1842.251589853
Atomization free energy at 298.15 K (kcal/mol): -1691.0445111771