Molecule SMILES: CCCCC1OC1CC
Rotational constants A, B, C (GHz): 4.18164, 0.56115, 0.54365
Dipole moment mu (Debye): 1.6651
Isotropic polarizability alpha (Bohr^3): 91.08
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 2215.7713
Zero-point vibrational energy (Hartree): 0.226987
Internal energy at 0 K (Hartree): -389.488398
Internal energy at 298.15 K (Hartree): -389.477213
Enthalpy at 298.15 K (Hartree): -389.476269
Free energy at 298.15 K (Hartree): -389.526068
Heat capacity at 298.15 K (cal/mol K): 39.839
Atomization energy at 0 K (kcal/mol): -2287.4428699751
Atomization energy at 298.15 K (kcal/mol): -2302.6430204821
Atomization enthalpy at 298.15 K (kcal/mol): -2316.86990453
Atomization free energy at 298.15 K (kcal/mol): -2121.7133505121