Molecule SMILES: CC#Cc1ncncn1
Rotational constants A, B, C (GHz): 6.21315, 0.86327, 0.76155
Dipole moment mu (Debye): 2.0424
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1439.791
Zero-point vibrational energy (Hartree): 0.102195
Internal energy at 0 K (Hartree): -395.755357
Internal energy at 298.15 K (Hartree): -395.747311
Enthalpy at 298.15 K (Hartree): -395.746367
Free energy at 298.15 K (Hartree): -395.790261
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1519.686863493
Atomization energy at 298.15 K (kcal/mol): -1527.0814295491
Atomization enthalpy at 298.15 K (kcal/mol): -1534.785357542
Atomization free energy at 298.15 K (kcal/mol): -1425.093646797