Molecule SMILES: Cc1ncc(cn1)C#C
Rotational constants A, B, C (GHz): 5.894, 1.02127, 0.87514
Dipole moment mu (Debye): 1.1208
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1273.3696
Zero-point vibrational energy (Hartree): 0.112691
Internal energy at 0 K (Hartree): -379.703094
Internal energy at 298.15 K (Hartree): -379.694932
Enthalpy at 298.15 K (Hartree): -379.693988
Free energy at 298.15 K (Hartree): -379.73699
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1635.4955319701
Atomization energy at 298.15 K (kcal/mol): -1643.7064872351
Atomization enthalpy at 298.15 K (kcal/mol): -1652.003411233
Atomization free energy at 298.15 K (kcal/mol): -1533.892412235