Molecule SMILES: C#CCc1ccncn1
Rotational constants A, B, C (GHz): 4.66462, 1.06815, 0.87373
Dipole moment mu (Debye): 1.9587
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1247.1228
Zero-point vibrational energy (Hartree): 0.113769
Internal energy at 0 K (Hartree): -379.691876
Internal energy at 298.15 K (Hartree): -379.684203
Enthalpy at 298.15 K (Hartree): -379.683258
Free energy at 298.15 K (Hartree): -379.725024
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1628.456136008
Atomization energy at 298.15 K (kcal/mol): -1636.9739431741
Atomization enthalpy at 298.15 K (kcal/mol): -1645.270239663
Atomization free energy at 298.15 K (kcal/mol): -1526.3836395411