Molecule SMILES: CC(C)C(C)(C)CCO
Rotational constants A, B, C (GHz): 2.50054, 0.90137, 0.796
Dipole moment mu (Debye): 1.2962
Isotropic polarizability alpha (Bohr^3): 92.01
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1628.2767
Zero-point vibrational energy (Hartree): 0.249234
Internal energy at 0 K (Hartree): -390.694547
Internal energy at 298.15 K (Hartree): -390.682498
Enthalpy at 298.15 K (Hartree): -390.681553
Free energy at 298.15 K (Hartree): -390.731465
Heat capacity at 298.15 K (cal/mol K): 44.961
Atomization energy at 0 K (kcal/mol): -2416.4606029021
Atomization energy at 298.15 K (kcal/mol): -2432.8956911211
Atomization enthalpy at 298.15 K (kcal/mol): -2448.30793967
Atomization free energy at 298.15 K (kcal/mol): -2236.8882348991