Molecule SMILES: C#CC(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.37678, 0.93541, 0.79679
Dipole moment mu (Debye): 3.8153
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): -0.1262
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1264.7963
Zero-point vibrational energy (Hartree): 0.046737
Internal energy at 0 K (Hartree): -359.010919
Internal energy at 298.15 K (Hartree): -359.003363
Enthalpy at 298.15 K (Hartree): -359.002419
Free energy at 298.15 K (Hartree): -359.043608
Heat capacity at 298.15 K (cal/mol K): 25.301
Atomization energy at 0 K (kcal/mol): -1117.9537191661
Atomization energy at 298.15 K (kcal/mol): -1121.2130009121
Atomization enthalpy at 298.15 K (kcal/mol): -1125.952576389
Atomization free energy at 298.15 K (kcal/mol): -1058.19980215