Molecule SMILES: CC#Cc1cnccn1
Rotational constants A, B, C (GHz): 5.83596, 0.85154, 0.74657
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 90.15
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1480.3777
Zero-point vibrational energy (Hartree): 0.113758
Internal energy at 0 K (Hartree): -379.697823
Internal energy at 298.15 K (Hartree): -379.689697
Enthalpy at 298.15 K (Hartree): -379.688753
Free energy at 298.15 K (Hartree): -379.732489
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1632.1879320311
Atomization energy at 298.15 K (kcal/mol): -1640.4214776201
Atomization enthalpy at 298.15 K (kcal/mol): -1648.718401618
Atomization free energy at 298.15 K (kcal/mol): -1531.067994226