Molecule SMILES: CC(C)C(CO)C(C)C
Rotational constants A, B, C (GHz): 1.80098, 1.22335, 0.88107
Dipole moment mu (Debye): 1.4278
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1514.0846
Zero-point vibrational energy (Hartree): 0.249648
Internal energy at 0 K (Hartree): -390.694306
Internal energy at 298.15 K (Hartree): -390.68226
Enthalpy at 298.15 K (Hartree): -390.681316
Free energy at 298.15 K (Hartree): -390.732031
Heat capacity at 298.15 K (cal/mol K): 44.465
Atomization energy at 0 K (kcal/mol): -2416.309373233
Atomization energy at 298.15 K (kcal/mol): -2432.7463439791
Atomization enthalpy at 298.15 K (kcal/mol): -2448.159220037
Atomization free energy at 298.15 K (kcal/mol): -2237.2434049931