Molecule SMILES: Cc1c(cn(n1)C)C#C
Rotational constants A, B, C (GHz): 3.06184, 1.25126, 0.89822
Dipole moment mu (Debye): 2.0944
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1277.8092
Zero-point vibrational energy (Hartree): 0.135001
Internal energy at 0 K (Hartree): -380.875152
Internal energy at 298.15 K (Hartree): -380.865789
Enthalpy at 298.15 K (Hartree): -380.864845
Free energy at 298.15 K (Hartree): -380.91046
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1743.120855578
Atomization energy at 298.15 K (kcal/mol): -1752.3552780221
Atomization enthalpy at 298.15 K (kcal/mol): -1761.83819403
Atomization free energy at 298.15 K (kcal/mol): -1629.032816779