Molecule SMILES: OC1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.601, 2.09075, 1.4093
Dipole moment mu (Debye): 1.0617
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 923.6897
Zero-point vibrational energy (Hartree): 0.153225
Internal energy at 0 K (Hartree): -384.908136
Internal energy at 298.15 K (Hartree): -384.900101
Enthalpy at 298.15 K (Hartree): -384.899157
Free energy at 298.15 K (Hartree): -384.94023
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1691.5233005441
Atomization energy at 298.15 K (kcal/mol): -1702.4789801751
Atomization enthalpy at 298.15 K (kcal/mol): -1712.555519697
Atomization free energy at 298.15 K (kcal/mol): -1571.278770946