Molecule SMILES: COCCC#CCOC
Rotational constants A, B, C (GHz): 6.30214, 0.4092, 0.39583
Dipole moment mu (Debye): 1.4376
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 2778.2783
Zero-point vibrational energy (Hartree): 0.178996
Internal energy at 0 K (Hartree): -424.17092
Internal energy at 298.15 K (Hartree): -424.159431
Enthalpy at 298.15 K (Hartree): -424.158487
Free energy at 298.15 K (Hartree): -424.210629
Heat capacity at 298.15 K (cal/mol K): 37.848
Atomization energy at 0 K (kcal/mol): -1952.2319547381
Atomization energy at 298.15 K (kcal/mol): -1963.686504024
Atomization enthalpy at 298.15 K (kcal/mol): -1975.541404052
Atomization free energy at 298.15 K (kcal/mol): -1814.267825998