Molecule SMILES: Cn1ccc(c1C#C)O
Rotational constants A, B, C (GHz): 2.0408, 1.93376, 0.99917
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1134.6096
Zero-point vibrational energy (Hartree): 0.12327
Internal energy at 0 K (Hartree): -400.75373
Internal energy at 298.15 K (Hartree): -400.74466
Enthalpy at 298.15 K (Hartree): -400.743715
Free energy at 298.15 K (Hartree): -400.788412
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1679.198396275
Atomization energy at 298.15 K (kcal/mol): -1687.7281261121
Atomization enthalpy at 298.15 K (kcal/mol): -1696.617418606
Atomization free energy at 298.15 K (kcal/mol): -1571.455100975