Molecule SMILES: CCC(C)C(C)CCO
Rotational constants A, B, C (GHz): 3.27354, 0.68109, 0.5931
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1981.9573
Zero-point vibrational energy (Hartree): 0.249932
Internal energy at 0 K (Hartree): -390.696101
Internal energy at 298.15 K (Hartree): -390.684009
Enthalpy at 298.15 K (Hartree): -390.683064
Free energy at 298.15 K (Hartree): -390.733947
Heat capacity at 298.15 K (cal/mol K): 43.892
Atomization energy at 0 K (kcal/mol): -2417.4357518881
Atomization energy at 298.15 K (kcal/mol): -2433.8438572201
Atomization enthalpy at 298.15 K (kcal/mol): -2449.256105769
Atomization free energy at 298.15 K (kcal/mol): -2238.4457122371