Molecule SMILES: COC1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.64236, 1.22845, 1.01843
Dipole moment mu (Debye): 4.1612
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1233.6038
Zero-point vibrational energy (Hartree): 0.158015
Internal energy at 0 K (Hartree): -422.987736
Internal energy at 298.15 K (Hartree): -422.978792
Enthalpy at 298.15 K (Hartree): -422.977847
Free energy at 298.15 K (Hartree): -423.022132
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1837.6249659961
Atomization energy at 298.15 K (kcal/mol): -1848.8994201991
Atomization enthalpy at 298.15 K (kcal/mol): -1859.567700708
Atomization free energy at 298.15 K (kcal/mol): -1709.697843711