Molecule SMILES: CC(C)CC(O)CC=O
Rotational constants A, B, C (GHz): 3.64792, 0.62907, 0.6277
Dipole moment mu (Debye): 3.3404
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1907.1856
Zero-point vibrational energy (Hartree): 0.201828
Internal energy at 0 K (Hartree): -425.443567
Internal energy at 298.15 K (Hartree): -425.432165
Enthalpy at 298.15 K (Hartree): -425.431221
Free energy at 298.15 K (Hartree): -425.481531
Heat capacity at 298.15 K (cal/mol K): 40.311
Atomization energy at 0 K (kcal/mol): -2122.977781147
Atomization energy at 298.15 K (kcal/mol): -2136.2640292041
Atomization enthalpy at 298.15 K (kcal/mol): -2149.304921242
Atomization free energy at 298.15 K (kcal/mol): -1970.5476874301