Molecule SMILES: Cc1c(n(cn1)C)C#C
Rotational constants A, B, C (GHz): 2.07155, 1.87844, 0.99739
Dipole moment mu (Debye): 3.0858
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1165.382
Zero-point vibrational energy (Hartree): 0.135271
Internal energy at 0 K (Hartree): -380.891317
Internal energy at 298.15 K (Hartree): -380.882053
Enthalpy at 298.15 K (Hartree): -380.881109
Free energy at 298.15 K (Hartree): -380.925662
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1753.264538563
Atomization energy at 298.15 K (kcal/mol): -1762.561084398
Atomization enthalpy at 298.15 K (kcal/mol): -1772.044000406
Atomization free energy at 298.15 K (kcal/mol): -1638.572208597