Molecule SMILES: Cc1cncc(n1)C#C
Rotational constants A, B, C (GHz): 3.38979, 1.2714, 0.92992
Dipole moment mu (Debye): 0.5948
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1206.5601
Zero-point vibrational energy (Hartree): 0.112627
Internal energy at 0 K (Hartree): -379.693626
Internal energy at 298.15 K (Hartree): -379.685563
Enthalpy at 298.15 K (Hartree): -379.684619
Free energy at 298.15 K (Hartree): -379.726779
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1629.554276758
Atomization energy at 298.15 K (kcal/mol): -1637.827355414
Atomization enthalpy at 298.15 K (kcal/mol): -1646.124279412
Atomization free energy at 298.15 K (kcal/mol): -1527.484917836