Molecule SMILES: OC1CCC11CO1
Rotational constants A, B, C (GHz): 3.83597, 2.78561, 1.92078
Dipole moment mu (Debye): 2.1637
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 688.3455
Zero-point vibrational energy (Hartree): 0.124445
Internal energy at 0 K (Hartree): -345.615452
Internal energy at 298.15 K (Hartree): -345.608685
Enthalpy at 298.15 K (Hartree): -345.607741
Free energy at 298.15 K (Hartree): -345.645963
Heat capacity at 298.15 K (cal/mol K): 25.278
Atomization energy at 0 K (kcal/mol): -1412.05212725
Atomization energy at 298.15 K (kcal/mol): -1421.137202552
Atomization enthalpy at 298.15 K (kcal/mol): -1429.435381568
Atomization free energy at 298.15 K (kcal/mol): -1313.312331082