Molecule SMILES: CC(C)(CCCC=O)O
Rotational constants A, B, C (GHz): 3.89077, 0.58815, 0.58125
Dipole moment mu (Debye): 3.3367
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1993.1644
Zero-point vibrational energy (Hartree): 0.201433
Internal energy at 0 K (Hartree): -425.44734
Internal energy at 298.15 K (Hartree): -425.435971
Enthalpy at 298.15 K (Hartree): -425.435027
Free energy at 298.15 K (Hartree): -425.484731
Heat capacity at 298.15 K (cal/mol K): 40.741
Atomization energy at 0 K (kcal/mol): -2125.3453726041
Atomization energy at 298.15 K (kcal/mol): -2138.652328458
Atomization enthalpy at 298.15 K (kcal/mol): -2151.693220496
Atomization free energy at 298.15 K (kcal/mol): -1972.55571623