Molecule SMILES: Cc1c(c(n[nH]1)O)C#C
Rotational constants A, B, C (GHz): 2.01706, 1.8842, 0.98015
Dipole moment mu (Debye): 2.7574
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1140.1534
Zero-point vibrational energy (Hartree): 0.112082
Internal energy at 0 K (Hartree): -416.811098
Internal energy at 298.15 K (Hartree): -416.802296
Enthalpy at 298.15 K (Hartree): -416.801352
Free energy at 298.15 K (Hartree): -416.84478
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1566.5931612431
Atomization energy at 298.15 K (kcal/mol): -1574.4018832391
Atomization enthalpy at 298.15 K (kcal/mol): -1582.6988072371
Atomization free energy at 298.15 K (kcal/mol): -1464.5997309101