Molecule SMILES: CC1CCCOCCC1
Rotational constants A, B, C (GHz): 2.13931, 1.42358, 1.00583
Dipole moment mu (Debye): 1.0788
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1317.8225
Zero-point vibrational energy (Hartree): 0.231348
Internal energy at 0 K (Hartree): -389.500741
Internal energy at 298.15 K (Hartree): -389.491598
Enthalpy at 298.15 K (Hartree): -389.490653
Free energy at 298.15 K (Hartree): -389.533979
Heat capacity at 298.15 K (cal/mol K): 36.511
Atomization energy at 0 K (kcal/mol): -2295.1882135621
Atomization energy at 298.15 K (kcal/mol): -2311.6697374471
Atomization enthalpy at 298.15 K (kcal/mol): -2325.895993986
Atomization free energy at 298.15 K (kcal/mol): -2126.677574211