Molecule SMILES: Cc1c(n[nH]n1)CC#C
Rotational constants A, B, C (GHz): 2.98336, 1.26273, 0.9846
Dipole moment mu (Debye): 0.4071
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1186.9182
Zero-point vibrational energy (Hartree): 0.124389
Internal energy at 0 K (Hartree): -396.910168
Internal energy at 298.15 K (Hartree): -396.901458
Enthalpy at 298.15 K (Hartree): -396.900513
Free energy at 298.15 K (Hartree): -396.944238
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1616.489539378
Atomization energy at 298.15 K (kcal/mol): -1625.244544946
Atomization enthalpy at 298.15 K (kcal/mol): -1634.13383744
Atomization free energy at 298.15 K (kcal/mol): -1508.002018404