Molecule SMILES: Cc1c(coc1C#C)N
Rotational constants A, B, C (GHz): 3.27244, 1.28446, 0.92888
Dipole moment mu (Debye): 2.3259
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1209.1699
Zero-point vibrational energy (Hartree): 0.123201
Internal energy at 0 K (Hartree): -400.747926
Internal energy at 298.15 K (Hartree): -400.738954
Enthalpy at 298.15 K (Hartree): -400.738009
Free energy at 298.15 K (Hartree): -400.781263
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1675.5563340391
Atomization energy at 298.15 K (kcal/mol): -1684.147559758
Atomization enthalpy at 298.15 K (kcal/mol): -1693.036852252
Atomization free energy at 298.15 K (kcal/mol): -1566.9690391341