Molecule SMILES: CC(C)(CCO)CC=O
Rotational constants A, B, C (GHz): 3.61304, 0.71861, 0.71498
Dipole moment mu (Debye): 2.7294
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1681.0383
Zero-point vibrational energy (Hartree): 0.201956
Internal energy at 0 K (Hartree): -425.433521
Internal energy at 298.15 K (Hartree): -425.422121
Enthalpy at 298.15 K (Hartree): -425.421177
Free energy at 298.15 K (Hartree): -425.470795
Heat capacity at 298.15 K (cal/mol K): 40.596
Atomization energy at 0 K (kcal/mol): -2116.6738257331
Atomization energy at 298.15 K (kcal/mol): -2129.9613288081
Atomization enthalpy at 298.15 K (kcal/mol): -2143.002220846
Atomization free energy at 298.15 K (kcal/mol): -1963.8107508061