Molecule SMILES: C#CCc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.03488, 1.25149, 0.99897
Dipole moment mu (Debye): 1.375
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1150.2032
Zero-point vibrational energy (Hartree): 0.101192
Internal energy at 0 K (Hartree): -432.835
Internal energy at 298.15 K (Hartree): -432.826755
Enthalpy at 298.15 K (Hartree): -432.82581
Free energy at 298.15 K (Hartree): -432.868728
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1432.987710017
Atomization energy at 298.15 K (kcal/mol): -1440.256774273
Atomization enthalpy at 298.15 K (kcal/mol): -1447.960074757
Atomization free energy at 298.15 K (kcal/mol): -1337.400519065