Molecule SMILES: CCC1(CC#CC)CO1
Rotational constants A, B, C (GHz): 2.54593, 0.88668, 0.75551
Dipole moment mu (Debye): 2.0432
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1619.5787
Zero-point vibrational energy (Hartree): 0.179563
Internal energy at 0 K (Hartree): -387.055487
Internal energy at 298.15 K (Hartree): -387.044741
Enthalpy at 298.15 K (Hartree): -387.043797
Free energy at 298.15 K (Hartree): -387.093117
Heat capacity at 298.15 K (cal/mol K): 37.619
Atomization energy at 0 K (kcal/mol): -2016.4725611041
Atomization energy at 298.15 K (kcal/mol): -2028.3939770861
Atomization enthalpy at 298.15 K (kcal/mol): -2040.248877114
Atomization free energy at 298.15 K (kcal/mol): -1877.4598648251