Molecule SMILES: C#CCc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.45579, 1.27686, 0.95409
Dipole moment mu (Debye): 3.794
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1156.6646
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -416.785547
Internal energy at 298.15 K (Hartree): -416.777218
Enthalpy at 298.15 K (Hartree): -416.776274
Free energy at 298.15 K (Hartree): -416.81898
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1550.5596787841
Atomization energy at 298.15 K (kcal/mol): -1558.6652125371
Atomization enthalpy at 298.15 K (kcal/mol): -1566.962136535
Atomization free energy at 298.15 K (kcal/mol): -1448.4099987101