Molecule SMILES: C#CCc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.38849, 1.1447, 0.86011
Dipole moment mu (Debye): 1.611
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1256.1918
Zero-point vibrational energy (Hartree): 0.112776
Internal energy at 0 K (Hartree): -416.79529
Internal energy at 298.15 K (Hartree): -416.786862
Enthalpy at 298.15 K (Hartree): -416.785918
Free energy at 298.15 K (Hartree): -416.829125
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1556.673498971
Atomization energy at 298.15 K (kcal/mol): -1564.716909333
Atomization enthalpy at 298.15 K (kcal/mol): -1573.013833331
Atomization free energy at 298.15 K (kcal/mol): -1454.776077515