Molecule SMILES: C#CCc1c[nH]nc1
Rotational constants A, B, C (GHz): 5.88046, 1.26944, 1.11514
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1021.8909
Zero-point vibrational energy (Hartree): 0.108411
Internal energy at 0 K (Hartree): -341.568303
Internal energy at 298.15 K (Hartree): -341.56106
Enthalpy at 298.15 K (Hartree): -341.560116
Free energy at 298.15 K (Hartree): -341.601067
Heat capacity at 298.15 K (cal/mol K): 26.415
Atomization energy at 0 K (kcal/mol): -1454.7610172991
Atomization energy at 298.15 K (kcal/mol): -1462.6594730821
Atomization enthalpy at 298.15 K (kcal/mol): -1470.364028584
Atomization free energy at 298.15 K (kcal/mol): -1361.5746757811