Molecule SMILES: C#Cc1ccc(cn1)O
Rotational constants A, B, C (GHz): 5.83361, 1.01363, 0.86358
Dipole moment mu (Debye): 3.603
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1245.9362
Zero-point vibrational energy (Hartree): 0.101556
Internal energy at 0 K (Hartree): -399.574377
Internal energy at 298.15 K (Hartree): -399.566884
Enthalpy at 298.15 K (Hartree): -399.56594
Free energy at 298.15 K (Hartree): -399.606207
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1566.9953945121
Atomization energy at 298.15 K (kcal/mol): -1574.7376005541
Atomization enthalpy at 298.15 K (kcal/mol): -1582.441528547
Atomization free energy at 298.15 K (kcal/mol): -1470.833405316