Molecule SMILES: CCC#CC(OC)C#C
Rotational constants A, B, C (GHz): 2.95165, 0.71188, 0.60313
Dipole moment mu (Debye): 0.8739
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1903.0668
Zero-point vibrational energy (Hartree): 0.155045
Internal energy at 0 K (Hartree): -385.810395
Internal energy at 298.15 K (Hartree): -385.799405
Enthalpy at 298.15 K (Hartree): -385.798461
Free energy at 298.15 K (Hartree): -385.848642
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -1863.0177451901
Atomization energy at 298.15 K (kcal/mol): -1873.008943488
Atomization enthalpy at 298.15 K (kcal/mol): -1883.677851506
Atomization free energy at 298.15 K (kcal/mol): -1737.763183736