Molecule SMILES: CC1CC2(C)OC1C2=O
Rotational constants A, B, C (GHz): 2.48562, 1.57676, 1.31813
Dipole moment mu (Debye): 2.5403
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1070.4572
Zero-point vibrational energy (Hartree): 0.158261
Internal energy at 0 K (Hartree): -423.031243
Internal energy at 298.15 K (Hartree): -423.02265
Enthalpy at 298.15 K (Hartree): -423.021706
Free energy at 298.15 K (Hartree): -423.064168
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1864.9260000591
Atomization energy at 298.15 K (kcal/mol): -1876.4207099211
Atomization enthalpy at 298.15 K (kcal/mol): -1887.089617939
Atomization free energy at 298.15 K (kcal/mol): -1736.0758120351