Molecule SMILES: Cc1nc(cn1C)C#C
Rotational constants A, B, C (GHz): 3.88219, 1.09826, 0.86537
Dipole moment mu (Debye): 4.5722
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1317.8356
Zero-point vibrational energy (Hartree): 0.135019
Internal energy at 0 K (Hartree): -380.888511
Internal energy at 298.15 K (Hartree): -380.879239
Enthalpy at 298.15 K (Hartree): -380.878295
Free energy at 298.15 K (Hartree): -380.923435
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1751.503748309
Atomization energy at 298.15 K (kcal/mol): -1760.795274072
Atomization enthalpy at 298.15 K (kcal/mol): -1770.27819008
Atomization free energy at 298.15 K (kcal/mol): -1637.174746054