Molecule SMILES: C#Cc1cc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.76643, 1.12069, 0.86526
Dipole moment mu (Debye): 1.4049
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1249.0194
Zero-point vibrational energy (Hartree): 0.09923
Internal energy at 0 K (Hartree): -436.673395
Internal energy at 298.15 K (Hartree): -436.664365
Enthalpy at 298.15 K (Hartree): -436.663421
Free energy at 298.15 K (Hartree): -436.707571
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1492.4542279111
Atomization energy at 298.15 K (kcal/mol): -1499.231325111
Atomization enthalpy at 298.15 K (kcal/mol): -1506.935253104
Atomization free energy at 298.15 K (kcal/mol): -1397.508351157