Molecule SMILES: CC1NC1C#CC#N
Rotational constants A, B, C (GHz): 5.66229, 0.91849, 0.83461
Dipole moment mu (Debye): 6.0393
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1311.03
Zero-point vibrational energy (Hartree): 0.107083
Internal energy at 0 K (Hartree): -341.547969
Internal energy at 298.15 K (Hartree): -341.540015
Enthalpy at 298.15 K (Hartree): -341.539071
Free energy at 298.15 K (Hartree): -341.580846
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1442.001249293
Atomization energy at 298.15 K (kcal/mol): -1449.453546177
Atomization enthalpy at 298.15 K (kcal/mol): -1457.158101679
Atomization free energy at 298.15 K (kcal/mol): -1348.885816292