Molecule SMILES: CC#Cc1nccnn1
Rotational constants A, B, C (GHz): 5.95461, 0.87313, 0.7651
Dipole moment mu (Debye): 2.1379
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1437.844
Zero-point vibrational energy (Hartree): 0.101038
Internal energy at 0 K (Hartree): -395.713508
Internal energy at 298.15 K (Hartree): -395.705393
Enthalpy at 298.15 K (Hartree): -395.704449
Free energy at 298.15 K (Hartree): -395.748524
Heat capacity at 298.15 K (cal/mol K): 27.876
Atomization energy at 0 K (kcal/mol): -1493.426239352
Atomization energy at 298.15 K (kcal/mol): -1500.7775072871
Atomization enthalpy at 298.15 K (kcal/mol): -1508.48143528
Atomization free energy at 298.15 K (kcal/mol): -1398.903303664