Molecule SMILES: O=C1CC2CCCC1O2
Rotational constants A, B, C (GHz): 2.48838, 1.75962, 1.52168
Dipole moment mu (Debye): 2.3804
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 967.2266
Zero-point vibrational energy (Hartree): 0.162188
Internal energy at 0 K (Hartree): -423.070445
Internal energy at 298.15 K (Hartree): -423.063335
Enthalpy at 298.15 K (Hartree): -423.062391
Free energy at 298.15 K (Hartree): -423.101799
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1889.5256078771
Atomization energy at 298.15 K (kcal/mol): -1901.9509135861
Atomization enthalpy at 298.15 K (kcal/mol): -1912.619821604
Atomization free energy at 298.15 K (kcal/mol): -1759.6896032141