Molecule SMILES: Cc1cc(ncn1)C#C
Rotational constants A, B, C (GHz): 3.68819, 1.20705, 0.91455
Dipole moment mu (Debye): 2.4707
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1221.4387
Zero-point vibrational energy (Hartree): 0.112901
Internal energy at 0 K (Hartree): -379.700354
Internal energy at 298.15 K (Hartree): -379.692304
Enthalpy at 298.15 K (Hartree): -379.69136
Free energy at 298.15 K (Hartree): -379.733535
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1633.77615731
Atomization energy at 298.15 K (kcal/mol): -1642.057393583
Atomization enthalpy at 298.15 K (kcal/mol): -1650.354317581
Atomization free energy at 298.15 K (kcal/mol): -1531.7243686401