Molecule SMILES: CC1C2COC1(C)C2=O
Rotational constants A, B, C (GHz): 2.22674, 1.72644, 1.46183
Dipole moment mu (Debye): 2.6362
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1022.1619
Zero-point vibrational energy (Hartree): 0.158487
Internal energy at 0 K (Hartree): -423.024716
Internal energy at 298.15 K (Hartree): -423.016159
Enthalpy at 298.15 K (Hartree): -423.015215
Free energy at 298.15 K (Hartree): -423.057444
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1860.8302488161
Atomization energy at 298.15 K (kcal/mol): -1872.3475490021
Atomization enthalpy at 298.15 K (kcal/mol): -1883.0164570201
Atomization free energy at 298.15 K (kcal/mol): -1731.856441519