Molecule SMILES: NC(C#C)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.79768, 1.10425, 0.81294
Dipole moment mu (Debye): 4.545
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1353.5286
Zero-point vibrational energy (Hartree): 0.123083
Internal energy at 0 K (Hartree): -434.045032
Internal energy at 298.15 K (Hartree): -434.0353
Enthalpy at 298.15 K (Hartree): -434.034356
Free energy at 298.15 K (Hartree): -434.080361
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1564.442060391
Atomization energy at 298.15 K (kcal/mol): -1572.555124252
Atomization enthalpy at 298.15 K (kcal/mol): -1581.445044255
Atomization free energy at 298.15 K (kcal/mol): -1456.488549576