Molecule SMILES: C#CC(=O)CC#N
Rotational constants A, B, C (GHz): 8.95139, 1.45747, 1.26307
Dipole moment mu (Debye): 5.8999
Isotropic polarizability alpha (Bohr^3): 54.85
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 846.9512
Zero-point vibrational energy (Hartree): 0.064294
Internal energy at 0 K (Hartree): -322.161948
Internal energy at 298.15 K (Hartree): -322.154824
Enthalpy at 298.15 K (Hartree): -322.15388
Free energy at 298.15 K (Hartree): -322.193705
Heat capacity at 298.15 K (cal/mol K): 23.798
Atomization energy at 0 K (kcal/mol): -1116.231206961
Atomization energy at 298.15 K (kcal/mol): -1120.64949783
Atomization enthalpy at 298.15 K (kcal/mol): -1125.982696821
Atomization free energy at 298.15 K (kcal/mol): -1051.64860819