Molecule SMILES: CC(O)C1CC=CC1
Rotational constants A, B, C (GHz): 3.96799, 1.42634, 1.10634
Dipole moment mu (Debye): 1.3769
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1096.2295
Zero-point vibrational energy (Hartree): 0.177253
Internal energy at 0 K (Hartree): -349.019552
Internal energy at 298.15 K (Hartree): -349.011155
Enthalpy at 298.15 K (Hartree): -349.010211
Free energy at 298.15 K (Hartree): -349.052378
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1897.771076137
Atomization energy at 298.15 K (kcal/mol): -1910.277330507
Atomization enthalpy at 298.15 K (kcal/mol): -1921.539862039
Atomization free energy at 298.15 K (kcal/mol): -1764.870945027