Molecule SMILES: CC(C)C(C)C(O)CO
Rotational constants A, B, C (GHz): 2.72819, 0.86732, 0.79167
Dipole moment mu (Debye): 2.3777
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1609.0609
Zero-point vibrational energy (Hartree): 0.226646
Internal energy at 0 K (Hartree): -426.629687
Internal energy at 298.15 K (Hartree): -426.618235
Enthalpy at 298.15 K (Hartree): -426.617291
Free energy at 298.15 K (Hartree): -426.666149
Heat capacity at 298.15 K (cal/mol K): 42.635
Atomization energy at 0 K (kcal/mol): -2239.4271363131
Atomization energy at 298.15 K (kcal/mol): -2254.4591144081
Atomization enthalpy at 298.15 K (kcal/mol): -2268.6859984561
Atomization free energy at 298.15 K (kcal/mol): -2072.6835623061