Molecule SMILES: CCC(CC)(CO)C=O
Rotational constants A, B, C (GHz): 1.69439, 1.50072, 1.0116
Dipole moment mu (Debye): 2.8512
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1317.7094
Zero-point vibrational energy (Hartree): 0.202269
Internal energy at 0 K (Hartree): -425.436016
Internal energy at 298.15 K (Hartree): -425.424558
Enthalpy at 298.15 K (Hartree): -425.423613
Free energy at 298.15 K (Hartree): -425.473122
Heat capacity at 298.15 K (cal/mol K): 40.739
Atomization energy at 0 K (kcal/mol): -2118.2394606881
Atomization energy at 298.15 K (kcal/mol): -2131.4905682411
Atomization enthalpy at 298.15 K (kcal/mol): -2144.53083277
Atomization free energy at 298.15 K (kcal/mol): -1965.2709642491