Molecule SMILES: OCC1C2CCCC12
Rotational constants A, B, C (GHz): 3.38731, 1.52333, 1.44966
Dipole moment mu (Debye): 1.9058
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 984.3293
Zero-point vibrational energy (Hartree): 0.179421
Internal energy at 0 K (Hartree): -348.998102
Internal energy at 298.15 K (Hartree): -348.990246
Enthalpy at 298.15 K (Hartree): -348.989302
Free energy at 298.15 K (Hartree): -349.030565
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1884.3110080871
Atomization energy at 298.15 K (kcal/mol): -1897.1567448261
Atomization enthalpy at 298.15 K (kcal/mol): -1908.419276358
Atomization free energy at 298.15 K (kcal/mol): -1751.1830912101