Molecule SMILES: CC(N)(CO)C(N)C#N
Rotational constants A, B, C (GHz): 2.6499, 1.1313, 0.97362
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1272.4856
Zero-point vibrational energy (Hartree): 0.170231
Internal energy at 0 K (Hartree): -436.461795
Internal energy at 298.15 K (Hartree): -436.451346
Enthalpy at 298.15 K (Hartree): -436.450402
Free energy at 298.15 K (Hartree): -436.496657
Heat capacity at 298.15 K (cal/mol K): 38.861
Atomization energy at 0 K (kcal/mol): -1825.27935393
Atomization energy at 298.15 K (kcal/mol): -1836.496704814
Atomization enthalpy at 298.15 K (kcal/mol): -1847.758608837
Atomization free energy at 298.15 K (kcal/mol): -1690.290872868