Molecule SMILES: CC1C(O)CC11CC1
Rotational constants A, B, C (GHz): 3.62567, 1.59996, 1.31343
Dipole moment mu (Debye): 1.3013
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1002.9107
Zero-point vibrational energy (Hartree): 0.176327
Internal energy at 0 K (Hartree): -348.979019
Internal energy at 298.15 K (Hartree): -348.970558
Enthalpy at 298.15 K (Hartree): -348.969614
Free energy at 298.15 K (Hartree): -349.011543
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1872.33625384
Atomization energy at 298.15 K (kcal/mol): -1884.802347634
Atomization enthalpy at 298.15 K (kcal/mol): -1896.064879166
Atomization free energy at 298.15 K (kcal/mol): -1739.246615012