Molecule SMILES: CC#CC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.4377, 1.1156, 0.90139
Dipole moment mu (Debye): 1.6456
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1251.687
Zero-point vibrational energy (Hartree): 0.102812
Internal energy at 0 K (Hartree): -382.546926
Internal energy at 298.15 K (Hartree): -382.537414
Enthalpy at 298.15 K (Hartree): -382.536469
Free energy at 298.15 K (Hartree): -382.58417
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1465.546014482
Atomization energy at 298.15 K (kcal/mol): -1472.0206523441
Atomization enthalpy at 298.15 K (kcal/mol): -1479.724580337
Atomization free energy at 298.15 K (kcal/mol): -1375.275079778