Molecule SMILES: CC#CCC#CCOC
Rotational constants A, B, C (GHz): 4.66812, 0.45123, 0.42538
Dipole moment mu (Debye): 1.0775
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 2590.4242
Zero-point vibrational energy (Hartree): 0.155232
Internal energy at 0 K (Hartree): -385.819988
Internal energy at 298.15 K (Hartree): -385.808515
Enthalpy at 298.15 K (Hartree): -385.80757
Free energy at 298.15 K (Hartree): -385.8609
Heat capacity at 298.15 K (cal/mol K): 37.256
Atomization energy at 0 K (kcal/mol): -1869.0374390271
Atomization energy at 298.15 K (kcal/mol): -1878.725550478
Atomization enthalpy at 298.15 K (kcal/mol): -1889.393830987
Atomization free energy at 298.15 K (kcal/mol): -1745.4551890581