Molecule SMILES: Cc1c(cc(o1)N)C#C
Rotational constants A, B, C (GHz): 3.08348, 1.23918, 0.88981
Dipole moment mu (Debye): 1.9013
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1258.8044
Zero-point vibrational energy (Hartree): 0.122998
Internal energy at 0 K (Hartree): -400.756912
Internal energy at 298.15 K (Hartree): -400.747883
Enthalpy at 298.15 K (Hartree): -400.746938
Free energy at 298.15 K (Hartree): -400.790363
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1681.195129913
Atomization energy at 298.15 K (kcal/mol): -1689.7505876191
Atomization enthalpy at 298.15 K (kcal/mol): -1698.639880113
Atomization free energy at 298.15 K (kcal/mol): -1572.6793710341