Molecule SMILES: CNc1cc(oc1)C#C
Rotational constants A, B, C (GHz): 6.74471, 0.85534, 0.76417
Dipole moment mu (Debye): 2.2688
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1445.92
Zero-point vibrational energy (Hartree): 0.123738
Internal energy at 0 K (Hartree): -400.734437
Internal energy at 298.15 K (Hartree): -400.725832
Enthalpy at 298.15 K (Hartree): -400.724888
Free energy at 298.15 K (Hartree): -400.767658
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1667.091865138
Atomization energy at 298.15 K (kcal/mol): -1675.9133866601
Atomization enthalpy at 298.15 K (kcal/mol): -1684.803306663
Atomization free energy at 298.15 K (kcal/mol): -1558.431779189