Molecule SMILES: C#CCOCC#CCO
Rotational constants A, B, C (GHz): 5.60553, 0.46258, 0.44183
Dipole moment mu (Debye): 1.5371
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 2385.9735
Zero-point vibrational energy (Hartree): 0.131332
Internal energy at 0 K (Hartree): -421.726587
Internal energy at 298.15 K (Hartree): -421.715805
Enthalpy at 298.15 K (Hartree): -421.714861
Free energy at 298.15 K (Hartree): -421.764643
Heat capacity at 298.15 K (cal/mol K): 35.939
Atomization energy at 0 K (kcal/mol): -1674.0942380691
Atomization energy at 298.15 K (kcal/mol): -1682.4382252421
Atomization enthalpy at 298.15 K (kcal/mol): -1691.92114125
Atomization free energy at 298.15 K (kcal/mol): -1561.8347604961