Molecule SMILES: CCC(C)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.71511, 0.94948, 0.87177
Dipole moment mu (Debye): 2.279
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1511.4852
Zero-point vibrational energy (Hartree): 0.225797
Internal energy at 0 K (Hartree): -426.632675
Internal energy at 298.15 K (Hartree): -426.620976
Enthalpy at 298.15 K (Hartree): -426.620031
Free energy at 298.15 K (Hartree): -426.668925
Heat capacity at 298.15 K (cal/mol K): 43.617
Atomization energy at 0 K (kcal/mol): -2241.3021332051
Atomization energy at 298.15 K (kcal/mol): -2256.1791165771
Atomization enthalpy at 298.15 K (kcal/mol): -2270.405373116
Atomization free energy at 298.15 K (kcal/mol): -2074.4255272901