Molecule SMILES: NC(=N)C(O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.84781, 1.61925, 1.2828
Dipole moment mu (Debye): 5.8524
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1060.4498
Zero-point vibrational energy (Hartree): 0.097807
Internal energy at 0 K (Hartree): -432.825501
Internal energy at 298.15 K (Hartree): -432.815848
Enthalpy at 298.15 K (Hartree): -432.814904
Free energy at 298.15 K (Hartree): -432.859944
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1427.027002026
Atomization energy at 298.15 K (kcal/mol): -1433.41253361
Atomization enthalpy at 298.15 K (kcal/mol): -1441.116461603
Atomization free energy at 298.15 K (kcal/mol): -1331.888480009