Molecule SMILES: CC1OC2(C)C1CC2=O
Rotational constants A, B, C (GHz): 2.45388, 1.5448, 1.23978
Dipole moment mu (Debye): 3.5404
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1099.8868
Zero-point vibrational energy (Hartree): 0.157113
Internal energy at 0 K (Hartree): -423.021724
Internal energy at 298.15 K (Hartree): -423.012856
Enthalpy at 298.15 K (Hartree): -423.011912
Free energy at 298.15 K (Hartree): -423.055171
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1858.9527418881
Atomization energy at 298.15 K (kcal/mol): -1870.2748867751
Atomization enthalpy at 298.15 K (kcal/mol): -1880.943794793
Atomization free energy at 298.15 K (kcal/mol): -1730.4301135621