Molecule SMILES: NC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 2.56996, 1.77669, 1.41086
Dipole moment mu (Debye): 3.689
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 922.6263
Zero-point vibrational energy (Hartree): 0.105222
Internal energy at 0 K (Hartree): -378.6755
Internal energy at 298.15 K (Hartree): -378.666734
Enthalpy at 298.15 K (Hartree): -378.66579
Free energy at 298.15 K (Hartree): -378.708416
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1385.352246809
Atomization energy at 298.15 K (kcal/mol): -1392.294378876
Atomization enthalpy at 298.15 K (kcal/mol): -1399.998934378
Atomization free energy at 298.15 K (kcal/mol): -1292.005262987