Molecule SMILES: COC1(C)C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.53866, 1.46873, 1.20268
Dipole moment mu (Debye): 3.1738
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1113.8239
Zero-point vibrational energy (Hartree): 0.15699
Internal energy at 0 K (Hartree): -423.009691
Internal energy at 298.15 K (Hartree): -423.000642
Enthalpy at 298.15 K (Hartree): -422.999698
Free energy at 298.15 K (Hartree): -423.043405
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1851.401926091
Atomization energy at 298.15 K (kcal/mol): -1862.6104918491
Atomization enthalpy at 298.15 K (kcal/mol): -1873.279399867
Atomization free energy at 298.15 K (kcal/mol): -1723.0468426681