Molecule SMILES: CC(=O)C1OC2(C)CC12
Rotational constants A, B, C (GHz): 3.89389, 1.06607, 1.05155
Dipole moment mu (Debye): 3.6454
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1250.9636
Zero-point vibrational energy (Hartree): 0.156293
Internal energy at 0 K (Hartree): -423.007194
Internal energy at 298.15 K (Hartree): -422.997948
Enthalpy at 298.15 K (Hartree): -422.997004
Free energy at 298.15 K (Hartree): -423.04154
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1849.8350361181
Atomization energy at 298.15 K (kcal/mol): -1860.9199826031
Atomization enthalpy at 298.15 K (kcal/mol): -1871.588890621
Atomization free energy at 298.15 K (kcal/mol): -1721.876538383