Molecule SMILES: C#Cc1cc([nH]n1)CO
Rotational constants A, B, C (GHz): 6.84482, 0.85273, 0.76607
Dipole moment mu (Debye): 4.3875
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1408.7998
Zero-point vibrational energy (Hartree): 0.112921
Internal energy at 0 K (Hartree): -416.790129
Internal energy at 298.15 K (Hartree): -416.781651
Enthalpy at 298.15 K (Hartree): -416.780707
Free energy at 298.15 K (Hartree): -416.823687
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1553.434925022
Atomization energy at 298.15 K (kcal/mol): -1561.446959934
Atomization enthalpy at 298.15 K (kcal/mol): -1569.743883932
Atomization free energy at 298.15 K (kcal/mol): -1451.363683573