Molecule SMILES: O=C1CCCC11CCO1
Rotational constants A, B, C (GHz): 2.6209, 1.62676, 1.24806
Dipole moment mu (Debye): 2.4626
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1064.0034
Zero-point vibrational energy (Hartree): 0.159875
Internal energy at 0 K (Hartree): -423.042737
Internal energy at 298.15 K (Hartree): -423.0346
Enthalpy at 298.15 K (Hartree): -423.033655
Free energy at 298.15 K (Hartree): -423.075936
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1872.1385885051
Atomization energy at 298.15 K (kcal/mol): -1883.9194424711
Atomization enthalpy at 298.15 K (kcal/mol): -1894.58772298
Atomization free energy at 298.15 K (kcal/mol): -1743.460337947