Molecule SMILES: CNC(=O)CC(N)C#N
Rotational constants A, B, C (GHz): 3.54139, 0.84701, 0.70891
Dipole moment mu (Debye): 4.6228
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1546.1502
Zero-point vibrational energy (Hartree): 0.147713
Internal energy at 0 K (Hartree): -435.307311
Internal energy at 298.15 K (Hartree): -435.297147
Enthalpy at 298.15 K (Hartree): -435.296202
Free energy at 298.15 K (Hartree): -435.343635
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -1728.6818734881
Atomization energy at 298.15 K (kcal/mol): -1738.300958949
Atomization enthalpy at 298.15 K (kcal/mol): -1748.376243453
Atomization free energy at 298.15 K (kcal/mol): -1607.981772356