Molecule SMILES: C#CC12C3OC1COC23
Rotational constants A, B, C (GHz): 3.28403, 1.46249, 1.37615
Dipole moment mu (Debye): 1.3241
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 968.3517
Zero-point vibrational energy (Hartree): 0.112492
Internal energy at 0 K (Hartree): -420.537796
Internal energy at 298.15 K (Hartree): -420.530867
Enthalpy at 298.15 K (Hartree): -420.529923
Free energy at 298.15 K (Hartree): -420.569051
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1555.9688063641
Atomization energy at 298.15 K (kcal/mol): -1564.953480226
Atomization enthalpy at 298.15 K (kcal/mol): -1573.250404224
Atomization free energy at 298.15 K (kcal/mol): -1452.812601854