Molecule SMILES: CCC#CC#CCOC
Rotational constants A, B, C (GHz): 12.13968, 0.37995, 0.37183
Dipole moment mu (Debye): 1.0305
Isotropic polarizability alpha (Bohr^3): 103.51
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 2941.0819
Zero-point vibrational energy (Hartree): 0.156363
Internal energy at 0 K (Hartree): -385.834406
Internal energy at 298.15 K (Hartree): -385.823449
Enthalpy at 298.15 K (Hartree): -385.822505
Free energy at 298.15 K (Hartree): -385.872539
Heat capacity at 298.15 K (cal/mol K): 36.667
Atomization energy at 0 K (kcal/mol): -1878.0848637891
Atomization energy at 298.15 K (kcal/mol): -1888.0967698841
Atomization enthalpy at 298.15 K (kcal/mol): -1898.765677902
Atomization free energy at 298.15 K (kcal/mol): -1752.7587663091