Molecule SMILES: CCC(C)(C)CC(C)O
Rotational constants A, B, C (GHz): 2.91435, 0.83809, 0.78452
Dipole moment mu (Debye): 1.3555
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1673.7462
Zero-point vibrational energy (Hartree): 0.248868
Internal energy at 0 K (Hartree): -390.705136
Internal energy at 298.15 K (Hartree): -390.693143
Enthalpy at 298.15 K (Hartree): -390.692198
Free energy at 298.15 K (Hartree): -390.742203
Heat capacity at 298.15 K (cal/mol K): 44.995
Atomization energy at 0 K (kcal/mol): -2423.105295703
Atomization energy at 298.15 K (kcal/mol): -2439.5755244261
Atomization enthalpy at 298.15 K (kcal/mol): -2454.987772975
Atomization free energy at 298.15 K (kcal/mol): -2243.6264265411