Molecule SMILES: CN(C)C(=O)C(N)C#N
Rotational constants A, B, C (GHz): 2.2354, 1.33962, 0.97836
Dipole moment mu (Debye): 4.7519
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1249.7549
Zero-point vibrational energy (Hartree): 0.146386
Internal energy at 0 K (Hartree): -435.292975
Internal energy at 298.15 K (Hartree): -435.282321
Enthalpy at 298.15 K (Hartree): -435.281376
Free energy at 298.15 K (Hartree): -435.329692
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -1719.6859044641
Atomization energy at 298.15 K (kcal/mol): -1728.997510515
Atomization enthalpy at 298.15 K (kcal/mol): -1739.0727950191
Atomization free energy at 298.15 K (kcal/mol): -1599.232414369