Molecule SMILES: CC#CC1OCCC1C
Rotational constants A, B, C (GHz): 2.35108, 1.11837, 0.91491
Dipole moment mu (Debye): 1.7164
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1411.2036
Zero-point vibrational energy (Hartree): 0.181693
Internal energy at 0 K (Hartree): -387.077543
Internal energy at 298.15 K (Hartree): -387.067369
Enthalpy at 298.15 K (Hartree): -387.066425
Free energy at 298.15 K (Hartree): -387.11531
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -2030.312899608
Atomization energy at 298.15 K (kcal/mol): -2042.593250738
Atomization enthalpy at 298.15 K (kcal/mol): -2054.448150766
Atomization free energy at 298.15 K (kcal/mol): -1891.3861720621