Molecule SMILES: C1OC2CCCC1O2
Rotational constants A, B, C (GHz): 2.98235, 2.57205, 2.1043
Dipole moment mu (Debye): 1.563
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 752.9939
Zero-point vibrational energy (Hartree): 0.157837
Internal energy at 0 K (Hartree): -384.962193
Internal energy at 298.15 K (Hartree): -384.956039
Enthalpy at 298.15 K (Hartree): -384.955094
Free energy at 298.15 K (Hartree): -384.992161
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1725.4445545571
Atomization energy at 298.15 K (kcal/mol): -1737.580578617
Atomization enthalpy at 298.15 K (kcal/mol): -1747.65649063
Atomization free energy at 298.15 K (kcal/mol): -1603.8659408251