Molecule SMILES: O=C1CC2CCCC2O1
Rotational constants A, B, C (GHz): 3.44485, 1.32375, 1.1192
Dipole moment mu (Debye): 4.4704
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1120.3533
Zero-point vibrational energy (Hartree): 0.162531
Internal energy at 0 K (Hartree): -423.099085
Internal energy at 298.15 K (Hartree): -423.091725
Enthalpy at 298.15 K (Hartree): -423.09078
Free energy at 298.15 K (Hartree): -423.131438
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1907.4974656371
Atomization energy at 298.15 K (kcal/mol): -1919.765894096
Atomization enthalpy at 298.15 K (kcal/mol): -1930.434174605
Atomization free energy at 298.15 K (kcal/mol): -1778.2883424651