Molecule SMILES: NC(=O)C(N)(C#C)C#N
Rotational constants A, B, C (GHz): 1.84505, 1.59705, 1.28479
Dipole moment mu (Debye): 4.978
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1062.6237
Zero-point vibrational energy (Hartree): 0.098992
Internal energy at 0 K (Hartree): -432.854926
Internal energy at 298.15 K (Hartree): -432.845383
Enthalpy at 298.15 K (Hartree): -432.844439
Free energy at 298.15 K (Hartree): -432.889371
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1445.491454351
Atomization energy at 298.15 K (kcal/mol): -1451.946011925
Atomization enthalpy at 298.15 K (kcal/mol): -1459.649939918
Atomization free energy at 298.15 K (kcal/mol): -1350.354187352