Molecule SMILES: C#Cc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.72817, 1.91265, 1.26412
Dipole moment mu (Debye): 2.1794
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 885.8047
Zero-point vibrational energy (Hartree): 0.095823
Internal energy at 0 K (Hartree): -361.465123
Internal energy at 298.15 K (Hartree): -361.457901
Enthalpy at 298.15 K (Hartree): -361.456957
Free energy at 298.15 K (Hartree): -361.496198
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1402.285577174
Atomization energy at 298.15 K (kcal/mol): -1409.308657902
Atomization enthalpy at 298.15 K (kcal/mol): -1416.420217399
Atomization free energy at 298.15 K (kcal/mol): -1314.776937088