Molecule SMILES: C(CC=O)CC(=O)CO
Rotational constants A, B, C (GHz): 6.95418, 0.49143, 0.4702
Dipole moment mu (Debye): 2.3921
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 2214.594
Zero-point vibrational energy (Hartree): 0.155136
Internal energy at 0 K (Hartree): -460.188674
Internal energy at 298.15 K (Hartree): -460.178027
Enthalpy at 298.15 K (Hartree): -460.177083
Free energy at 298.15 K (Hartree): -460.22749
Heat capacity at 298.15 K (cal/mol K): 35.564
Atomization energy at 0 K (kcal/mol): -1827.0395166751
Atomization energy at 298.15 K (kcal/mol): -1837.244695542
Atomization enthalpy at 298.15 K (kcal/mol): -1847.91360356
Atomization free energy at 298.15 K (kcal/mol): -1701.629960498