Molecule SMILES: CN(C)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 4.22721, 0.74795, 0.64064
Dipole moment mu (Debye): 5.6156
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1647.624
Zero-point vibrational energy (Hartree): 0.111118
Internal energy at 0 K (Hartree): -416.815322
Internal energy at 298.15 K (Hartree): -416.805575
Enthalpy at 298.15 K (Hartree): -416.80463
Free energy at 298.15 K (Hartree): -416.850794
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1569.243759259
Atomization energy at 298.15 K (kcal/mol): -1576.45948525
Atomization enthalpy at 298.15 K (kcal/mol): -1584.755781739
Atomization free energy at 298.15 K (kcal/mol): -1468.373570036