Molecule SMILES: Cn1ncc(n1)CC#C
Rotational constants A, B, C (GHz): 6.00024, 0.90223, 0.7942
Dipole moment mu (Debye): 0.8265
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1395.1494
Zero-point vibrational energy (Hartree): 0.124198
Internal energy at 0 K (Hartree): -396.904202
Internal energy at 298.15 K (Hartree): -396.895378
Enthalpy at 298.15 K (Hartree): -396.894434
Free energy at 298.15 K (Hartree): -396.940032
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1612.745820684
Atomization energy at 298.15 K (kcal/mol): -1621.429290226
Atomization enthalpy at 298.15 K (kcal/mol): -1630.319210229
Atomization free energy at 298.15 K (kcal/mol): -1505.36271555