Molecule SMILES: C#Cc1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.76286, 1.14092, 0.87547
Dipole moment mu (Debye): 1.7521
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1213.013
Zero-point vibrational energy (Hartree): 0.088313
Internal energy at 0 K (Hartree): -452.745069
Internal energy at 298.15 K (Hartree): -452.736608
Enthalpy at 298.15 K (Hartree): -452.735664
Free energy at 298.15 K (Hartree): -452.777813
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1388.826136633
Atomization energy at 298.15 K (kcal/mol): -1395.071106201
Atomization enthalpy at 298.15 K (kcal/mol): -1402.182038189
Atomization free energy at 298.15 K (kcal/mol): -1299.359040958