Molecule SMILES: Cc1c([nH]cn1)CC#C
Rotational constants A, B, C (GHz): 3.19164, 1.17843, 0.88864
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1278.8494
Zero-point vibrational energy (Hartree): 0.135788
Internal energy at 0 K (Hartree): -380.884391
Internal energy at 298.15 K (Hartree): -380.875435
Enthalpy at 298.15 K (Hartree): -380.874491
Free energy at 298.15 K (Hartree): -380.919081
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1748.9184112291
Atomization energy at 298.15 K (kcal/mol): -1758.4082298361
Atomization enthalpy at 298.15 K (kcal/mol): -1767.891145844
Atomization free energy at 298.15 K (kcal/mol): -1634.4425718681