Molecule SMILES: CC(C#C)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.24522, 1.18894, 0.97393
Dipole moment mu (Debye): 3.3557
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1218.1132
Zero-point vibrational energy (Hartree): 0.136563
Internal energy at 0 K (Hartree): -380.877703
Internal energy at 298.15 K (Hartree): -380.869109
Enthalpy at 298.15 K (Hartree): -380.868165
Free energy at 298.15 K (Hartree): -380.911689
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1744.7216310371
Atomization energy at 298.15 K (kcal/mol): -1754.4386079021
Atomization enthalpy at 298.15 K (kcal/mol): -1763.92152391
Atomization free energy at 298.15 K (kcal/mol): -1629.8040253401