Molecule SMILES: CCC#CCC1(C)CO1
Rotational constants A, B, C (GHz): 3.94921, 0.65048, 0.62524
Dipole moment mu (Debye): 1.598
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1910.8632
Zero-point vibrational energy (Hartree): 0.179651
Internal energy at 0 K (Hartree): -387.054803
Internal energy at 298.15 K (Hartree): -387.044188
Enthalpy at 298.15 K (Hartree): -387.043244
Free energy at 298.15 K (Hartree): -387.092609
Heat capacity at 298.15 K (cal/mol K): 37.523
Atomization energy at 0 K (kcal/mol): -2016.0433449481
Atomization energy at 298.15 K (kcal/mol): -2028.0469646091
Atomization enthalpy at 298.15 K (kcal/mol): -2039.901864637
Atomization free energy at 298.15 K (kcal/mol): -1877.1410902531