Molecule SMILES: C#CCc1cncnn1
Rotational constants A, B, C (GHz): 4.61506, 1.0972, 0.89494
Dipole moment mu (Debye): 2.3639
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1210.3135
Zero-point vibrational energy (Hartree): 0.101081
Internal energy at 0 K (Hartree): -395.702013
Internal energy at 298.15 K (Hartree): -395.694334
Enthalpy at 298.15 K (Hartree): -395.69339
Free energy at 298.15 K (Hartree): -395.735722
Heat capacity at 298.15 K (cal/mol K): 27.794
Atomization energy at 0 K (kcal/mol): -1486.2130233971
Atomization energy at 298.15 K (kcal/mol): -1493.8378852561
Atomization enthalpy at 298.15 K (kcal/mol): -1501.541813249
Atomization free energy at 298.15 K (kcal/mol): -1390.8699334461