Molecule SMILES: C(CC=O)CC#CC=O
Rotational constants A, B, C (GHz): 8.9001, 0.40203, 0.39088
Dipole moment mu (Debye): 1.9282
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 2575.4007
Zero-point vibrational energy (Hartree): 0.132098
Internal energy at 0 K (Hartree): -421.814794
Internal energy at 298.15 K (Hartree): -421.804346
Enthalpy at 298.15 K (Hartree): -421.803402
Free energy at 298.15 K (Hartree): -421.853454
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1729.4449244321
Atomization energy at 298.15 K (kcal/mol): -1737.998499611
Atomization enthalpy at 298.15 K (kcal/mol): -1747.481415619
Atomization free energy at 298.15 K (kcal/mol): -1617.564462295