Molecule SMILES: C#CC1OC11CC2OC12
Rotational constants A, B, C (GHz): 3.82299, 1.14842, 1.07433
Dipole moment mu (Debye): 0.751
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1128.9621
Zero-point vibrational energy (Hartree): 0.110086
Internal energy at 0 K (Hartree): -420.517653
Internal energy at 298.15 K (Hartree): -420.509938
Enthalpy at 298.15 K (Hartree): -420.508994
Free energy at 298.15 K (Hartree): -420.55005
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1543.3288925771
Atomization energy at 298.15 K (kcal/mol): -1551.820344365
Atomization enthalpy at 298.15 K (kcal/mol): -1560.117268363
Atomization free energy at 298.15 K (kcal/mol): -1440.889303345