Molecule SMILES: CNC(CO)C(N)C#N
Rotational constants A, B, C (GHz): 2.09959, 1.19656, 0.89297
Dipole moment mu (Debye): 4.9412
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1361.6507
Zero-point vibrational energy (Hartree): 0.17053
Internal energy at 0 K (Hartree): -436.45114
Internal energy at 298.15 K (Hartree): -436.440427
Enthalpy at 298.15 K (Hartree): -436.439483
Free energy at 298.15 K (Hartree): -436.487206
Heat capacity at 298.15 K (cal/mol K): 37.896
Atomization energy at 0 K (kcal/mol): -1818.5932455351
Atomization energy at 298.15 K (kcal/mol): -1829.644934043
Atomization enthalpy at 298.15 K (kcal/mol): -1840.906838066
Atomization free energy at 298.15 K (kcal/mol): -1684.360285309