Molecule SMILES: CCC#CC(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.45476, 0.76807, 0.63573
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 1753.7966
Zero-point vibrational energy (Hartree): 0.131601
Internal energy at 0 K (Hartree): -421.835108
Internal energy at 298.15 K (Hartree): -421.824442
Enthalpy at 298.15 K (Hartree): -421.823498
Free energy at 298.15 K (Hartree): -421.87396
Heat capacity at 298.15 K (cal/mol K): 35.283
Atomization energy at 0 K (kcal/mol): -1742.1921422581
Atomization energy at 298.15 K (kcal/mol): -1750.608920475
Atomization enthalpy at 298.15 K (kcal/mol): -1760.091836483
Atomization free energy at 298.15 K (kcal/mol): -1630.4321618491