Molecule SMILES: Cc1cnc(n1C)C#C
Rotational constants A, B, C (GHz): 3.37742, 1.32743, 0.96442
Dipole moment mu (Debye): 4.1107
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1196.0208
Zero-point vibrational energy (Hartree): 0.135443
Internal energy at 0 K (Hartree): -380.887208
Internal energy at 298.15 K (Hartree): -380.87816
Enthalpy at 298.15 K (Hartree): -380.877216
Free energy at 298.15 K (Hartree): -380.920975
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1750.686104082
Atomization energy at 298.15 K (kcal/mol): -1760.118191861
Atomization enthalpy at 298.15 K (kcal/mol): -1769.601107869
Atomization free energy at 298.15 K (kcal/mol): -1635.631073914