Molecule SMILES: C#CCc1cnccn1
Rotational constants A, B, C (GHz): 4.51889, 1.08954, 0.88257
Dipole moment mu (Debye): 0.5178
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1240.815
Zero-point vibrational energy (Hartree): 0.113541
Internal energy at 0 K (Hartree): -379.684188
Internal energy at 298.15 K (Hartree): -379.676496
Enthalpy at 298.15 K (Hartree): -379.675552
Free energy at 298.15 K (Hartree): -379.71761
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1623.631846816
Atomization energy at 298.15 K (kcal/mol): -1632.137731311
Atomization enthalpy at 298.15 K (kcal/mol): -1640.434655309
Atomization free energy at 298.15 K (kcal/mol): -1521.731287815