Molecule SMILES: CCCCC(C)(C)CO
Rotational constants A, B, C (GHz): 3.70889, 0.62631, 0.61728
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 92.92
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 2005.6763
Zero-point vibrational energy (Hartree): 0.2491
Internal energy at 0 K (Hartree): -390.703437
Internal energy at 298.15 K (Hartree): -390.6912
Enthalpy at 298.15 K (Hartree): -390.690256
Free energy at 298.15 K (Hartree): -390.740985
Heat capacity at 298.15 K (cal/mol K): 44.524
Atomization energy at 0 K (kcal/mol): -2422.0391579121
Atomization energy at 298.15 K (kcal/mol): -2438.3562744391
Atomization enthalpy at 298.15 K (kcal/mol): -2453.769150497
Atomization free energy at 298.15 K (kcal/mol): -2242.8621205791