Molecule SMILES: C#CC12OC3CC1C2O3
Rotational constants A, B, C (GHz): 4.00156, 1.42318, 1.4076
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 946.8398
Zero-point vibrational energy (Hartree): 0.113456
Internal energy at 0 K (Hartree): -420.577056
Internal energy at 298.15 K (Hartree): -420.570518
Enthalpy at 298.15 K (Hartree): -420.569574
Free energy at 298.15 K (Hartree): -420.607834
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1580.6048097041
Atomization energy at 298.15 K (kcal/mol): -1589.834839585
Atomization enthalpy at 298.15 K (kcal/mol): -1598.131763583
Atomization free energy at 298.15 K (kcal/mol): -1477.1492834011