Molecule SMILES: C#CCc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 4.03303, 0.96707, 0.8114
Dipole moment mu (Debye): 2.7058
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1343.0936
Zero-point vibrational energy (Hartree): 0.11238
Internal energy at 0 K (Hartree): -416.791952
Internal energy at 298.15 K (Hartree): -416.783441
Enthalpy at 298.15 K (Hartree): -416.782497
Free energy at 298.15 K (Hartree): -416.8258
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1554.578873929
Atomization energy at 298.15 K (kcal/mol): -1562.5702010441
Atomization enthalpy at 298.15 K (kcal/mol): -1570.867125042
Atomization free energy at 298.15 K (kcal/mol): -1452.68961009