Molecule SMILES: OC1CC11CCCO1
Rotational constants A, B, C (GHz): 3.79709, 1.62754, 1.45183
Dipole moment mu (Debye): 0.8305
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 931.769
Zero-point vibrational energy (Hartree): 0.154312
Internal energy at 0 K (Hartree): -384.924964
Internal energy at 298.15 K (Hartree): -384.917318
Enthalpy at 298.15 K (Hartree): -384.916373
Free energy at 298.15 K (Hartree): -384.957189
Heat capacity at 298.15 K (cal/mol K): 29.136
Atomization energy at 0 K (kcal/mol): -1702.083021996
Atomization energy at 298.15 K (kcal/mol): -1713.282802628
Atomization enthalpy at 298.15 K (kcal/mol): -1723.358714641
Atomization free energy at 298.15 K (kcal/mol): -1581.920696077