Molecule SMILES: C(#CC(=O)N)C#N
Rotational constants A, B, C (GHz): 11.37182, 1.11152, 1.01255
Dipole moment mu (Debye): 4.9028
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1014.6504
Zero-point vibrational energy (Hartree): 0.054698
Internal energy at 0 K (Hartree): -338.246643
Internal energy at 298.15 K (Hartree): -338.239603
Enthalpy at 298.15 K (Hartree): -338.238659
Free energy at 298.15 K (Hartree): -338.278067
Heat capacity at 298.15 K (cal/mol K): 23.314
Atomization energy at 0 K (kcal/mol): -1020.773910372
Atomization energy at 298.15 K (kcal/mol): -1024.355731744
Atomization enthalpy at 298.15 K (kcal/mol): -1029.09593473
Atomization free energy at 298.15 K (kcal/mol): -962.359725071