Molecule SMILES: C#Cc1[nH]cc(n1)CO
Rotational constants A, B, C (GHz): 6.4757, 0.86662, 0.76799
Dipole moment mu (Debye): 2.099
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1402.4757
Zero-point vibrational energy (Hartree): 0.112489
Internal energy at 0 K (Hartree): -416.807941
Internal energy at 298.15 K (Hartree): -416.799332
Enthalpy at 298.15 K (Hartree): -416.798388
Free energy at 298.15 K (Hartree): -416.841818
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1564.6121153301
Atomization energy at 298.15 K (kcal/mol): -1572.5419465631
Atomization enthalpy at 298.15 K (kcal/mol): -1580.838870561
Atomization free energy at 298.15 K (kcal/mol): -1462.741049252