Molecule SMILES: C#Cc1c[nH]c(c1O)N
Rotational constants A, B, C (GHz): 3.40107, 1.27588, 0.9324
Dipole moment mu (Debye): 1.0607
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1182.7378
Zero-point vibrational energy (Hartree): 0.112546
Internal energy at 0 K (Hartree): -416.805784
Internal energy at 298.15 K (Hartree): -416.796906
Enthalpy at 298.15 K (Hartree): -416.795962
Free energy at 298.15 K (Hartree): -416.838993
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1563.2585784171
Atomization energy at 298.15 K (kcal/mol): -1571.019609729
Atomization enthalpy at 298.15 K (kcal/mol): -1579.316533727
Atomization free energy at 298.15 K (kcal/mol): -1460.968336327