Molecule SMILES: C#CC1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.0554, 1.53346, 1.40574
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 934.4533
Zero-point vibrational energy (Hartree): 0.125275
Internal energy at 0 K (Hartree): -363.511584
Internal energy at 298.15 K (Hartree): -363.505037
Enthalpy at 298.15 K (Hartree): -363.504093
Free energy at 298.15 K (Hartree): -363.542372
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1663.9254547241
Atomization energy at 298.15 K (kcal/mol): -1674.0390172771
Atomization enthalpy at 298.15 K (kcal/mol): -1682.92893728
Atomization free energy at 298.15 K (kcal/mol): -1553.9946630501