Molecule SMILES: CCCCCC1OC1C
Rotational constants A, B, C (GHz): 5.01606, 0.50081, 0.48322
Dipole moment mu (Debye): 1.6734
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 2399.8251
Zero-point vibrational energy (Hartree): 0.226769
Internal energy at 0 K (Hartree): -389.488533
Internal energy at 298.15 K (Hartree): -389.477293
Enthalpy at 298.15 K (Hartree): -389.476349
Free energy at 298.15 K (Hartree): -389.526407
Heat capacity at 298.15 K (cal/mol K): 39.918
Atomization energy at 0 K (kcal/mol): -2287.5275836901
Atomization energy at 298.15 K (kcal/mol): -2302.6932212021
Atomization enthalpy at 298.15 K (kcal/mol): -2316.92010525
Atomization free energy at 298.15 K (kcal/mol): -2121.9260760631