Molecule SMILES: OCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.44257, 1.51746, 1.18655
Dipole moment mu (Debye): 2.2902
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1030.7661
Zero-point vibrational energy (Hartree): 0.152975
Internal energy at 0 K (Hartree): -384.89941
Internal energy at 298.15 K (Hartree): -384.891285
Enthalpy at 298.15 K (Hartree): -384.890341
Free energy at 298.15 K (Hartree): -384.932191
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1686.04765701
Atomization energy at 298.15 K (kcal/mol): -1696.9468608311
Atomization enthalpy at 298.15 K (kcal/mol): -1707.023400353
Atomization free energy at 298.15 K (kcal/mol): -1566.2342260951