Molecule SMILES: C#CC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 4.26566, 1.22222, 1.03867
Dipole moment mu (Debye): 2.4661
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1118.5952
Zero-point vibrational energy (Hartree): 0.114156
Internal energy at 0 K (Hartree): -379.614828
Internal energy at 298.15 K (Hartree): -379.60748
Enthalpy at 298.15 K (Hartree): -379.606536
Free energy at 298.15 K (Hartree): -379.647113
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1580.107822576
Atomization energy at 298.15 K (kcal/mol): -1588.8295701671
Atomization enthalpy at 298.15 K (kcal/mol): -1597.126494165
Atomization free energy at 298.15 K (kcal/mol): -1477.493785842