Molecule SMILES: OC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.80738, 2.2236, 2.15181
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 783.1252
Zero-point vibrational energy (Hartree): 0.156316
Internal energy at 0 K (Hartree): -384.929968
Internal energy at 298.15 K (Hartree): -384.923093
Enthalpy at 298.15 K (Hartree): -384.922149
Free energy at 298.15 K (Hartree): -384.96067
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1705.223077032
Atomization energy at 298.15 K (kcal/mol): -1716.906667103
Atomization enthalpy at 298.15 K (kcal/mol): -1726.983206625
Atomization free energy at 298.15 K (kcal/mol): -1584.105054906