Molecule SMILES: Cc1c([nH]nc1C#C)C
Rotational constants A, B, C (GHz): 3.26927, 1.27218, 0.92634
Dipole moment mu (Debye): 3.2573
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1238.3794
Zero-point vibrational energy (Hartree): 0.135108
Internal energy at 0 K (Hartree): -380.877233
Internal energy at 298.15 K (Hartree): -380.867859
Enthalpy at 298.15 K (Hartree): -380.866915
Free energy at 298.15 K (Hartree): -380.911907
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1744.426701807
Atomization energy at 298.15 K (kcal/mol): -1753.6542216521
Atomization enthalpy at 298.15 K (kcal/mol): -1763.13713766
Atomization free energy at 298.15 K (kcal/mol): -1629.9408223021