Molecule SMILES: CCCC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.31487, 0.81199, 0.72271
Dipole moment mu (Debye): 2.0177
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.1125
HOMO-LUMO gap (Hartree): 0.1334
Electronic spatial extent r2 (Bohr^2): 1595.8399
Zero-point vibrational energy (Hartree): 0.131154
Internal energy at 0 K (Hartree): -458.99015
Internal energy at 298.15 K (Hartree): -458.979804
Enthalpy at 298.15 K (Hartree): -458.97886
Free energy at 298.15 K (Hartree): -459.027299
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1702.8065398731
Atomization energy at 298.15 K (kcal/mol): -1711.423493461
Atomization enthalpy at 298.15 K (kcal/mol): -1720.906409469
Atomization free energy at 298.15 K (kcal/mol): -1589.7218879651