Molecule SMILES: CN1C2C3NC2(C#C)C13
Rotational constants A, B, C (GHz): 2.43462, 1.87171, 1.21544
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1026.0387
Zero-point vibrational energy (Hartree): 0.134937
Internal energy at 0 K (Hartree): -380.709652
Internal energy at 298.15 K (Hartree): -380.701891
Enthalpy at 298.15 K (Hartree): -380.700947
Free energy at 298.15 K (Hartree): -380.741553
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1639.268116078
Atomization energy at 298.15 K (kcal/mol): -1649.50780794
Atomization enthalpy at 298.15 K (kcal/mol): -1658.990723948
Atomization free energy at 298.15 K (kcal/mol): -1523.042154116