Molecule SMILES: CCC(O)CC(C)(C)O
Rotational constants A, B, C (GHz): 3.11435, 0.81614, 0.77789
Dipole moment mu (Debye): 2.3332
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1661.5621
Zero-point vibrational energy (Hartree): 0.225757
Internal energy at 0 K (Hartree): -426.644004
Internal energy at 298.15 K (Hartree): -426.632534
Enthalpy at 298.15 K (Hartree): -426.63159
Free energy at 298.15 K (Hartree): -426.680195
Heat capacity at 298.15 K (cal/mol K): 43.154
Atomization energy at 0 K (kcal/mol): -2248.4111826661
Atomization energy at 298.15 K (kcal/mol): -2263.4318655991
Atomization enthalpy at 298.15 K (kcal/mol): -2277.658749647
Atomization free energy at 298.15 K (kcal/mol): -2081.4975537201