Molecule SMILES: C#CC1CC2OCC2O1
Rotational constants A, B, C (GHz): 2.62415, 1.6017, 1.45729
Dipole moment mu (Debye): 1.0278
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 977.657
Zero-point vibrational energy (Hartree): 0.136285
Internal energy at 0 K (Hartree): -421.772007
Internal energy at 298.15 K (Hartree): -421.764416
Enthalpy at 298.15 K (Hartree): -421.763472
Free energy at 298.15 K (Hartree): -421.80416
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1702.595696849
Atomization energy at 298.15 K (kcal/mol): -1712.942065241
Atomization enthalpy at 298.15 K (kcal/mol): -1722.424981249
Atomization free energy at 298.15 K (kcal/mol): -1586.6320336491