Molecule SMILES: C#CCc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.0294, 0.88658, 0.77658
Dipole moment mu (Debye): 1.9801
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1375.0871
Zero-point vibrational energy (Hartree): 0.11262
Internal energy at 0 K (Hartree): -416.818484
Internal energy at 298.15 K (Hartree): -416.810121
Enthalpy at 298.15 K (Hartree): -416.809177
Free energy at 298.15 K (Hartree): -416.851844
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1571.2279427171
Atomization energy at 298.15 K (kcal/mol): -1579.312141164
Atomization enthalpy at 298.15 K (kcal/mol): -1587.609065162
Atomization free energy at 298.15 K (kcal/mol): -1469.0324544861