Molecule SMILES: CCCCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.51873, 0.79557, 0.68283
Dipole moment mu (Debye): 1.2768
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1803.2993
Zero-point vibrational energy (Hartree): 0.227331
Internal energy at 0 K (Hartree): -389.482438
Internal energy at 298.15 K (Hartree): -389.471312
Enthalpy at 298.15 K (Hartree): -389.470368
Free energy at 298.15 K (Hartree): -389.519713
Heat capacity at 298.15 K (cal/mol K): 40.488
Atomization energy at 0 K (kcal/mol): -2283.7029163351
Atomization energy at 298.15 K (kcal/mol): -2298.9400898731
Atomization enthalpy at 298.15 K (kcal/mol): -2313.166973921
Atomization free energy at 298.15 K (kcal/mol): -2117.7255308171