Molecule SMILES: CCCCC1(CC)CO1
Rotational constants A, B, C (GHz): 3.19019, 0.71262, 0.6466
Dipole moment mu (Debye): 1.6629
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1898.8688
Zero-point vibrational energy (Hartree): 0.227018
Internal energy at 0 K (Hartree): -389.486886
Internal energy at 298.15 K (Hartree): -389.475855
Enthalpy at 298.15 K (Hartree): -389.474911
Free energy at 298.15 K (Hartree): -389.523949
Heat capacity at 298.15 K (cal/mol K): 40.049
Atomization energy at 0 K (kcal/mol): -2286.4940763671
Atomization energy at 298.15 K (kcal/mol): -2301.7908632601
Atomization enthalpy at 298.15 K (kcal/mol): -2316.017747308
Atomization free energy at 298.15 K (kcal/mol): -2120.3836589411