Molecule SMILES: C#CCc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 3.50711, 1.09725, 0.84885
Dipole moment mu (Debye): 2.3607
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1281.5124
Zero-point vibrational energy (Hartree): 0.112327
Internal energy at 0 K (Hartree): -416.808524
Internal energy at 298.15 K (Hartree): -416.799993
Enthalpy at 298.15 K (Hartree): -416.799049
Free energy at 298.15 K (Hartree): -416.842501
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1564.977953077
Atomization energy at 298.15 K (kcal/mol): -1572.956730012
Atomization enthalpy at 298.15 K (kcal/mol): -1581.25365401
Atomization free energy at 298.15 K (kcal/mol): -1463.169637899