Molecule SMILES: CNC(=N)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.9445, 0.80611, 0.6991
Dipole moment mu (Debye): 3.5232
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1540.2677
Zero-point vibrational energy (Hartree): 0.122467
Internal energy at 0 K (Hartree): -434.097317
Internal energy at 298.15 K (Hartree): -434.087253
Enthalpy at 298.15 K (Hartree): -434.086309
Free energy at 298.15 K (Hartree): -434.134043
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1597.251368456
Atomization energy at 298.15 K (kcal/mol): -1605.156099329
Atomization enthalpy at 298.15 K (kcal/mol): -1614.046019332
Atomization free energy at 298.15 K (kcal/mol): -1490.174487714