Molecule SMILES: C(CO)C(CCO)C=O
Rotational constants A, B, C (GHz): 2.63465, 0.71168, 0.58476
Dipole moment mu (Debye): 0.861
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1869.4879
Zero-point vibrational energy (Hartree): 0.179004
Internal energy at 0 K (Hartree): -461.358094
Internal energy at 298.15 K (Hartree): -461.346715
Enthalpy at 298.15 K (Hartree): -461.345771
Free energy at 298.15 K (Hartree): -461.396371
Heat capacity at 298.15 K (cal/mol K): 38.468
Atomization energy at 0 K (kcal/mol): -1933.0094715411
Atomization energy at 298.15 K (kcal/mol): -1944.532419308
Atomization enthalpy at 298.15 K (kcal/mol): -1956.387319336
Atomization free energy at 298.15 K (kcal/mol): -1793.890726241