Molecule SMILES: CC(C#N)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.37556, 1.20621, 0.94377
Dipole moment mu (Debye): 2.139
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1183.6058
Zero-point vibrational energy (Hartree): 0.114133
Internal energy at 0 K (Hartree): -413.006183
Internal energy at 298.15 K (Hartree): -412.998117
Enthalpy at 298.15 K (Hartree): -412.997173
Free energy at 298.15 K (Hartree): -413.039788
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1528.1356446691
Atomization energy at 298.15 K (kcal/mol): -1536.40558578
Atomization enthalpy at 298.15 K (kcal/mol): -1544.702509778
Atomization free energy at 298.15 K (kcal/mol): -1425.733705977