Molecule SMILES: C#CC#Cc1cnc[nH]1
Rotational constants A, B, C (GHz): 9.53685, 0.67903, 0.6339
Dipole moment mu (Debye): 2.9193
Isotropic polarizability alpha (Bohr^3): 99.01
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1631.2949
Zero-point vibrational energy (Hartree): 0.090256
Internal energy at 0 K (Hartree): -378.460638
Internal energy at 298.15 K (Hartree): -378.452897
Enthalpy at 298.15 K (Hartree): -378.451953
Free energy at 298.15 K (Hartree): -378.49336
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1483.6948297801
Atomization energy at 298.15 K (kcal/mol): -1490.3928608461
Atomization enthalpy at 298.15 K (kcal/mol): -1497.503792834
Atomization free energy at 298.15 K (kcal/mol): -1394.7259762511