Molecule SMILES: CNC(=O)C(N)CC#N
Rotational constants A, B, C (GHz): 4.34522, 0.81204, 0.70401
Dipole moment mu (Debye): 4.1262
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1556.6269
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -435.313205
Internal energy at 298.15 K (Hartree): -435.303062
Enthalpy at 298.15 K (Hartree): -435.302118
Free energy at 298.15 K (Hartree): -435.349245
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1732.380411534
Atomization energy at 298.15 K (kcal/mol): -1742.012674684
Atomization enthalpy at 298.15 K (kcal/mol): -1752.088586697
Atomization free energy at 298.15 K (kcal/mol): -1611.502097846