Molecule SMILES: CC(C#C)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.35916, 1.19651, 0.93759
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1213.3949
Zero-point vibrational energy (Hartree): 0.124408
Internal energy at 0 K (Hartree): -396.898167
Internal energy at 298.15 K (Hartree): -396.88975
Enthalpy at 298.15 K (Hartree): -396.888806
Free energy at 298.15 K (Hartree): -396.931892
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1608.9588038691
Atomization energy at 298.15 K (kcal/mol): -1617.8976695741
Atomization enthalpy at 298.15 K (kcal/mol): -1626.787589577
Atomization free energy at 298.15 K (kcal/mol): -1500.2547922901