Molecule SMILES: CC#CC1OC11CCC1
Rotational constants A, B, C (GHz): 3.61925, 0.86641, 0.7703
Dipole moment mu (Debye): 2.0308
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1550.6864
Zero-point vibrational energy (Hartree): 0.157288
Internal energy at 0 K (Hartree): -385.838955
Internal energy at 298.15 K (Hartree): -385.829512
Enthalpy at 298.15 K (Hartree): -385.828568
Free energy at 298.15 K (Hartree): -385.874652
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -1880.93940223
Atomization energy at 298.15 K (kcal/mol): -1891.9013569511
Atomization enthalpy at 298.15 K (kcal/mol): -1902.570264969
Atomization free energy at 298.15 K (kcal/mol): -1754.0846928261