Molecule SMILES: CC1CC(CC=O)C1C
Rotational constants A, B, C (GHz): 3.15512, 0.8661, 0.77151
Dipole moment mu (Debye): 2.8924
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1569.9777
Zero-point vibrational energy (Hartree): 0.204045
Internal energy at 0 K (Hartree): -388.298482
Internal energy at 298.15 K (Hartree): -388.288339
Enthalpy at 298.15 K (Hartree): -388.287395
Free energy at 298.15 K (Hartree): -388.334263
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -2168.611490645
Atomization energy at 298.15 K (kcal/mol): -2182.6884000421
Atomization enthalpy at 298.15 K (kcal/mol): -2195.72929208
Atomization free energy at 298.15 K (kcal/mol): -2015.0675684531