Molecule SMILES: NC(CO)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.12657, 1.22223, 0.81316
Dipole moment mu (Debye): 5.0111
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1354.9226
Zero-point vibrational energy (Hartree): 0.134443
Internal energy at 0 K (Hartree): -417.96844
Internal energy at 298.15 K (Hartree): -417.958565
Enthalpy at 298.15 K (Hartree): -417.957621
Free energy at 298.15 K (Hartree): -418.003479
Heat capacity at 298.15 K (cal/mol K): 35.67
Atomization energy at 0 K (kcal/mol): -1664.984062407
Atomization energy at 298.15 K (kcal/mol): -1673.896572734
Atomization enthalpy at 298.15 K (kcal/mol): -1683.379488742
Atomization free energy at 298.15 K (kcal/mol): -1550.471200015