Molecule SMILES: O=C1C=CCCC2OC12
Rotational constants A, B, C (GHz): 2.45818, 1.75861, 1.20546
Dipole moment mu (Debye): 3.6331
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1034.7087
Zero-point vibrational energy (Hartree): 0.137472
Internal energy at 0 K (Hartree): -421.834924
Internal energy at 298.15 K (Hartree): -421.827477
Enthalpy at 298.15 K (Hartree): -421.826533
Free energy at 298.15 K (Hartree): -421.867007
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1742.0766806021
Atomization energy at 298.15 K (kcal/mol): -1752.5134102901
Atomization enthalpy at 298.15 K (kcal/mol): -1761.996326298
Atomization free energy at 298.15 K (kcal/mol): -1626.069091772