Molecule SMILES: CCC(C)(CCO)C=O
Rotational constants A, B, C (GHz): 2.44491, 0.94719, 0.84528
Dipole moment mu (Debye): 2.5339
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1514.5668
Zero-point vibrational energy (Hartree): 0.202243
Internal energy at 0 K (Hartree): -425.435703
Internal energy at 298.15 K (Hartree): -425.424258
Enthalpy at 298.15 K (Hartree): -425.423314
Free energy at 298.15 K (Hartree): -425.472744
Heat capacity at 298.15 K (cal/mol K): 40.691
Atomization energy at 0 K (kcal/mol): -2118.0430503711
Atomization energy at 298.15 K (kcal/mol): -2131.3023155411
Atomization enthalpy at 298.15 K (kcal/mol): -2144.343207579
Atomization free energy at 298.15 K (kcal/mol): -1965.033765847