Molecule SMILES: OCCC1CCC1O
Rotational constants A, B, C (GHz): 3.58868, 1.12001, 0.94994
Dipole moment mu (Debye): 2.2572
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1256.1616
Zero-point vibrational energy (Hartree): 0.176663
Internal energy at 0 K (Hartree): -386.120208
Internal energy at 298.15 K (Hartree): -386.111242
Enthalpy at 298.15 K (Hartree): -386.110298
Free energy at 298.15 K (Hartree): -386.153999
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1824.257769278
Atomization energy at 298.15 K (kcal/mol): -1836.4063435181
Atomization enthalpy at 298.15 K (kcal/mol): -1847.66887505
Atomization free energy at 298.15 K (kcal/mol): -1691.7071606811