Molecule SMILES: C#CC#CC1(COC1)O
Rotational constants A, B, C (GHz): 3.98037, 0.78338, 0.72415
Dipole moment mu (Debye): 2.146
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1532.0389
Zero-point vibrational energy (Hartree): 0.10972
Internal energy at 0 K (Hartree): -420.5377
Internal energy at 298.15 K (Hartree): -420.528611
Enthalpy at 298.15 K (Hartree): -420.527667
Free energy at 298.15 K (Hartree): -420.572317
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1555.9085655
Atomization energy at 298.15 K (kcal/mol): -1563.537819922
Atomization enthalpy at 298.15 K (kcal/mol): -1571.83474392
Atomization free energy at 298.15 K (kcal/mol): -1454.862046248