Molecule SMILES: CC1CCCCCCO1
Rotational constants A, B, C (GHz): 2.17148, 1.42378, 1.00304
Dipole moment mu (Debye): 1.0899
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1319.7544
Zero-point vibrational energy (Hartree): 0.231124
Internal energy at 0 K (Hartree): -389.503703
Internal energy at 298.15 K (Hartree): -389.494449
Enthalpy at 298.15 K (Hartree): -389.493505
Free energy at 298.15 K (Hartree): -389.537204
Heat capacity at 298.15 K (cal/mol K): 36.708
Atomization energy at 0 K (kcal/mol): -2297.04689522
Atomization energy at 298.15 K (kcal/mol): -2313.4587656061
Atomization enthalpy at 298.15 K (kcal/mol): -2327.685649654
Atomization free energy at 298.15 K (kcal/mol): -2128.701290736