Molecule SMILES: C#Cc1nccc(n1)O
Rotational constants A, B, C (GHz): 3.52152, 1.3056, 0.95247
Dipole moment mu (Debye): 1.2313
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1133.9259
Zero-point vibrational energy (Hartree): 0.090521
Internal energy at 0 K (Hartree): -415.639896
Internal energy at 298.15 K (Hartree): -415.632746
Enthalpy at 298.15 K (Hartree): -415.631802
Free energy at 298.15 K (Hartree): -415.671558
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1459.504985339
Atomization energy at 298.15 K (kcal/mol): -1466.573246715
Atomization enthalpy at 298.15 K (kcal/mol): -1473.684178703
Atomization free energy at 298.15 K (kcal/mol): -1369.614948598