Molecule SMILES: CCC(CC)(CCO)O
Rotational constants A, B, C (GHz): 1.8639, 1.05812, 0.79664
Dipole moment mu (Debye): 0.223
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1590.3339
Zero-point vibrational energy (Hartree): 0.225801
Internal energy at 0 K (Hartree): -426.628205
Internal energy at 298.15 K (Hartree): -426.616272
Enthalpy at 298.15 K (Hartree): -426.615328
Free energy at 298.15 K (Hartree): -426.665357
Heat capacity at 298.15 K (cal/mol K): 43.388
Atomization energy at 0 K (kcal/mol): -2238.4971679751
Atomization energy at 298.15 K (kcal/mol): -2253.227314241
Atomization enthalpy at 298.15 K (kcal/mol): -2267.454198289
Atomization free energy at 298.15 K (kcal/mol): -2072.186575178