Molecule SMILES: CCCC1C(O)C1CC
Rotational constants A, B, C (GHz): 2.97885, 0.76936, 0.72639
Dipole moment mu (Debye): 1.3476
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1769.9023
Zero-point vibrational energy (Hartree): 0.227137
Internal energy at 0 K (Hartree): -389.484098
Internal energy at 298.15 K (Hartree): -389.472806
Enthalpy at 298.15 K (Hartree): -389.471862
Free energy at 298.15 K (Hartree): -389.521526
Heat capacity at 298.15 K (cal/mol K): 40.774
Atomization energy at 0 K (kcal/mol): -2284.7445812751
Atomization energy at 298.15 K (kcal/mol): -2299.8775883191
Atomization enthalpy at 298.15 K (kcal/mol): -2314.104472367
Atomization free energy at 298.15 K (kcal/mol): -2118.8632046341