Molecule SMILES: Cc1cc(c(o1)C#C)N
Rotational constants A, B, C (GHz): 2.84669, 1.31329, 0.90469
Dipole moment mu (Debye): 2.1543
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1252.112
Zero-point vibrational energy (Hartree): 0.123115
Internal energy at 0 K (Hartree): -400.755645
Internal energy at 298.15 K (Hartree): -400.746672
Enthalpy at 298.15 K (Hartree): -400.745728
Free energy at 298.15 K (Hartree): -400.789038
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1680.4000760101
Atomization energy at 298.15 K (kcal/mol): -1688.99067422
Atomization enthalpy at 298.15 K (kcal/mol): -1697.880594223
Atomization free energy at 298.15 K (kcal/mol): -1571.847921609