Molecule SMILES: OC1CCCCC11CO1
Rotational constants A, B, C (GHz): 2.24798, 1.62346, 1.25334
Dipole moment mu (Debye): 1.7962
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1104.0721
Zero-point vibrational energy (Hartree): 0.183724
Internal energy at 0 K (Hartree): -424.2259
Internal energy at 298.15 K (Hartree): -424.217384
Enthalpy at 298.15 K (Hartree): -424.21644
Free energy at 298.15 K (Hartree): -424.258641
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1986.7323995581
Atomization energy at 298.15 K (kcal/mol): -2000.0525331011
Atomization enthalpy at 298.15 K (kcal/mol): -2011.907433129
Atomization free energy at 298.15 K (kcal/mol): -1844.3957881061