Molecule SMILES: CC(O)(CCCO)C=O
Rotational constants A, B, C (GHz): 2.94905, 0.73464, 0.67921
Dipole moment mu (Debye): 2.0724
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1713.6333
Zero-point vibrational energy (Hartree): 0.177832
Internal energy at 0 K (Hartree): -461.366039
Internal energy at 298.15 K (Hartree): -461.354588
Enthalpy at 298.15 K (Hartree): -461.353644
Free energy at 298.15 K (Hartree): -461.403746
Heat capacity at 298.15 K (cal/mol K): 39.751
Atomization energy at 0 K (kcal/mol): -1937.9950305461
Atomization energy at 298.15 K (kcal/mol): -1949.4727976651
Atomization enthalpy at 298.15 K (kcal/mol): -1961.327697693
Atomization free energy at 298.15 K (kcal/mol): -1798.518605116