Molecule SMILES: CC(C#C)N1C=CC=N1
Rotational constants A, B, C (GHz): 3.35982, 1.23055, 1.00169
Dipole moment mu (Debye): 2.0357
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1191.4522
Zero-point vibrational energy (Hartree): 0.136243
Internal energy at 0 K (Hartree): -380.855741
Internal energy at 298.15 K (Hartree): -380.847286
Enthalpy at 298.15 K (Hartree): -380.846342
Free energy at 298.15 K (Hartree): -380.889468
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1730.9402783791
Atomization energy at 298.15 K (kcal/mol): -1740.7444789951
Atomization enthalpy at 298.15 K (kcal/mol): -1750.227395003
Atomization free energy at 298.15 K (kcal/mol): -1615.8601478511