Molecule SMILES: COc1cc(on1)C#C
Rotational constants A, B, C (GHz): 7.34046, 0.8873, 0.79559
Dipole moment mu (Debye): 1.6591
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1363.3344
Zero-point vibrational energy (Hartree): 0.099735
Internal energy at 0 K (Hartree): -436.639883
Internal energy at 298.15 K (Hartree): -436.631747
Enthalpy at 298.15 K (Hartree): -436.630803
Free energy at 298.15 K (Hartree): -436.67279
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1471.425146303
Atomization energy at 298.15 K (kcal/mol): -1478.7632365491
Atomization enthalpy at 298.15 K (kcal/mol): -1486.467164542
Atomization free energy at 298.15 K (kcal/mol): -1375.682960628