Molecule SMILES: Cc1ncc(n1C)C#C
Rotational constants A, B, C (GHz): 3.40335, 1.31222, 0.95844
Dipole moment mu (Debye): 3.4032
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1200.0081
Zero-point vibrational energy (Hartree): 0.135258
Internal energy at 0 K (Hartree): -380.89175
Internal energy at 298.15 K (Hartree): -380.882507
Enthalpy at 298.15 K (Hartree): -380.881563
Free energy at 298.15 K (Hartree): -380.926768
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1753.53624996
Atomization energy at 298.15 K (kcal/mol): -1762.845973484
Atomization enthalpy at 298.15 K (kcal/mol): -1772.328889492
Atomization free energy at 298.15 K (kcal/mol): -1639.266233551