Molecule SMILES: C#CC1OCC2OC12
Rotational constants A, B, C (GHz): 4.46408, 1.77453, 1.46042
Dipole moment mu (Debye): 2.378
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 843.1994
Zero-point vibrational energy (Hartree): 0.106493
Internal energy at 0 K (Hartree): -382.475902
Internal energy at 298.15 K (Hartree): -382.469094
Enthalpy at 298.15 K (Hartree): -382.46815
Free energy at 298.15 K (Hartree): -382.506989
Heat capacity at 298.15 K (cal/mol K): 25.599
Atomization energy at 0 K (kcal/mol): -1420.9778152661
Atomization energy at 298.15 K (kcal/mol): -1429.149237464
Atomization enthalpy at 298.15 K (kcal/mol): -1436.853792966
Atomization free energy at 298.15 K (kcal/mol): -1326.843307649