Molecule SMILES: CC(C=O)C#CC#N
Rotational constants A, B, C (GHz): 5.0566, 0.85999, 0.75902
Dipole moment mu (Debye): 3.7719
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1385.2472
Zero-point vibrational energy (Hartree): 0.093319
Internal energy at 0 K (Hartree): -361.45916
Internal energy at 298.15 K (Hartree): -361.450614
Enthalpy at 298.15 K (Hartree): -361.44967
Free energy at 298.15 K (Hartree): -361.493336
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1398.5437410071
Atomization energy at 298.15 K (kcal/mol): -1404.735999819
Atomization enthalpy at 298.15 K (kcal/mol): -1411.847559316
Atomization free energy at 298.15 K (kcal/mol): -1312.98100633