Molecule SMILES: C(CCO)CC(=O)C=O
Rotational constants A, B, C (GHz): 4.53588, 0.52995, 0.48009
Dipole moment mu (Debye): 1.6095
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 2168.5719
Zero-point vibrational energy (Hartree): 0.155418
Internal energy at 0 K (Hartree): -460.178092
Internal energy at 298.15 K (Hartree): -460.167388
Enthalpy at 298.15 K (Hartree): -460.166444
Free energy at 298.15 K (Hartree): -460.21578
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -1820.3992164371
Atomization energy at 298.15 K (kcal/mol): -1830.5686272911
Atomization enthalpy at 298.15 K (kcal/mol): -1841.2375353091
Atomization free energy at 298.15 K (kcal/mol): -1694.2818301081