Molecule SMILES: CCC(C)C(O)CCO
Rotational constants A, B, C (GHz): 3.46926, 0.68327, 0.59941
Dipole moment mu (Debye): 0.3522
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1933.4649
Zero-point vibrational energy (Hartree): 0.226133
Internal energy at 0 K (Hartree): -426.627837
Internal energy at 298.15 K (Hartree): -426.615908
Enthalpy at 298.15 K (Hartree): -426.614964
Free energy at 298.15 K (Hartree): -426.665511
Heat capacity at 298.15 K (cal/mol K): 42.79
Atomization energy at 0 K (kcal/mol): -2238.2662446631
Atomization energy at 298.15 K (kcal/mol): -2252.9989009651
Atomization enthalpy at 298.15 K (kcal/mol): -2267.225785013
Atomization free energy at 298.15 K (kcal/mol): -2072.283211564