Molecule SMILES: OC1CCC11CCO1
Rotational constants A, B, C (GHz): 3.24639, 1.90351, 1.52086
Dipole moment mu (Debye): 1.4875
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 895.4835
Zero-point vibrational energy (Hartree): 0.153614
Internal energy at 0 K (Hartree): -384.910305
Internal energy at 298.15 K (Hartree): -384.902491
Enthalpy at 298.15 K (Hartree): -384.901547
Free energy at 298.15 K (Hartree): -384.942655
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1692.8843675651
Atomization energy at 298.15 K (kcal/mol): -1703.9787266851
Atomization enthalpy at 298.15 K (kcal/mol): -1714.055266207
Atomization free energy at 298.15 K (kcal/mol): -1572.800480271