Molecule SMILES: CC(=O)CC(=O)C
Rotational constants A, B, C (GHz): 4.10896, 1.96497, 1.54732
Dipole moment mu (Debye): 1.4832
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 819.2534
Zero-point vibrational energy (Hartree): 0.121652
Internal energy at 0 K (Hartree): -345.700085
Internal energy at 298.15 K (Hartree): -345.691786
Enthalpy at 298.15 K (Hartree): -345.690842
Free energy at 298.15 K (Hartree): -345.733546
Heat capacity at 298.15 K (cal/mol K): 28.109
Atomization energy at 0 K (kcal/mol): -1465.160096447
Atomization energy at 298.15 K (kcal/mol): -1473.283827961
Atomization enthalpy at 298.15 K (kcal/mol): -1481.582006977
Atomization free energy at 298.15 K (kcal/mol): -1368.271451829