Molecule SMILES: CC#Cc1cnccn1
Rotational constants A, B, C (GHz): 5.83621, 0.85151, 0.74655
Dipole moment mu (Debye): 1.2769
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1480.4094
Zero-point vibrational energy (Hartree): 0.113751
Internal energy at 0 K (Hartree): -379.697816
Internal energy at 298.15 K (Hartree): -379.689683
Enthalpy at 298.15 K (Hartree): -379.688738
Free energy at 298.15 K (Hartree): -379.732704
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1632.183539468
Atomization energy at 298.15 K (kcal/mol): -1640.4126924941
Atomization enthalpy at 298.15 K (kcal/mol): -1648.708988983
Atomization free energy at 298.15 K (kcal/mol): -1531.2029086611