Molecule SMILES: NC(CO)C(N)C#N
Rotational constants A, B, C (GHz): 3.68194, 1.19812, 1.06753
Dipole moment mu (Debye): 2.7404
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1119.2391
Zero-point vibrational energy (Hartree): 0.142537
Internal energy at 0 K (Hartree): -397.169528
Internal energy at 298.15 K (Hartree): -397.160373
Enthalpy at 298.15 K (Hartree): -397.159429
Free energy at 298.15 K (Hartree): -397.203361
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1546.069851889
Atomization energy at 298.15 K (kcal/mol): -1555.432913678
Atomization enthalpy at 298.15 K (kcal/mol): -1564.916457195
Atomization free energy at 298.15 K (kcal/mol): -1432.933744243