Molecule SMILES: Cc1cncnc1C#C
Rotational constants A, B, C (GHz): 2.99368, 1.54052, 1.02353
Dipole moment mu (Debye): 2.8049
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1100.6524
Zero-point vibrational energy (Hartree): 0.113116
Internal energy at 0 K (Hartree): -379.697288
Internal energy at 298.15 K (Hartree): -379.68933
Enthalpy at 298.15 K (Hartree): -379.688386
Free energy at 298.15 K (Hartree): -379.729976
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1631.852214716
Atomization energy at 298.15 K (kcal/mol): -1640.191181817
Atomization enthalpy at 298.15 K (kcal/mol): -1648.488105815
Atomization free energy at 298.15 K (kcal/mol): -1529.491064109