Molecule SMILES: C#CC1CC2=CC=NN12
Rotational constants A, B, C (GHz): 4.11406, 1.27893, 1.05774
Dipole moment mu (Debye): 2.8043
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1100.5515
Zero-point vibrational energy (Hartree): 0.114036
Internal energy at 0 K (Hartree): -379.615012
Internal energy at 298.15 K (Hartree): -379.607701
Enthalpy at 298.15 K (Hartree): -379.606757
Free energy at 298.15 K (Hartree): -379.647266
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1580.223284232
Atomization energy at 298.15 K (kcal/mol): -1588.9682496561
Atomization enthalpy at 298.15 K (kcal/mol): -1597.265173654
Atomization free energy at 298.15 K (kcal/mol): -1477.5897947191