Molecule SMILES: CC(O)C1=CCCCC1
Rotational constants A, B, C (GHz): 3.02303, 1.00965, 0.91828
Dipole moment mu (Debye): 1.6172
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1418.3508
Zero-point vibrational energy (Hartree): 0.206588
Internal energy at 0 K (Hartree): -388.315716
Internal energy at 298.15 K (Hartree): -388.306177
Enthalpy at 298.15 K (Hartree): -388.305233
Free energy at 298.15 K (Hartree): -388.350036
Heat capacity at 298.15 K (cal/mol K): 36.573
Atomization energy at 0 K (kcal/mol): -2179.4259807511
Atomization energy at 298.15 K (kcal/mol): -2193.881905584
Atomization enthalpy at 298.15 K (kcal/mol): -2206.922797622
Atomization free energy at 298.15 K (kcal/mol): -2024.96526791