Molecule SMILES: C#CC#Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 9.53099, 0.66678, 0.62318
Dipole moment mu (Debye): 2.4423
Isotropic polarizability alpha (Bohr^3): 94.91
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1653.3791
Zero-point vibrational energy (Hartree): 0.090255
Internal energy at 0 K (Hartree): -378.4424
Internal energy at 298.15 K (Hartree): -378.434646
Enthalpy at 298.15 K (Hartree): -378.433702
Free energy at 298.15 K (Hartree): -378.475128
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1472.2503206381
Atomization energy at 298.15 K (kcal/mol): -1478.9401940871
Atomization enthalpy at 298.15 K (kcal/mol): -1486.051126075
Atomization free energy at 298.15 K (kcal/mol): -1383.2852321631