Molecule SMILES: C(#CC(=O)C(=O)N)C#N
Rotational constants A, B, C (GHz): 4.54709, 0.755, 0.64749
Dipole moment mu (Debye): 4.945
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.1296
HOMO-LUMO gap (Hartree): 0.146
Electronic spatial extent r2 (Bohr^2): 1553.628
Zero-point vibrational energy (Hartree): 0.064488
Internal energy at 0 K (Hartree): -451.565265
Internal energy at 298.15 K (Hartree): -451.556513
Enthalpy at 298.15 K (Hartree): -451.555568
Free energy at 298.15 K (Hartree): -451.599875
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1276.3401283111
Atomization energy at 298.15 K (kcal/mol): -1280.625387272
Atomization enthalpy at 298.15 K (kcal/mol): -1286.549699741
Atomization free energy at 298.15 K (kcal/mol): -1201.414926202