Molecule SMILES: CC#CCOCC#C
Rotational constants A, B, C (GHz): 7.52851, 0.66916, 0.62169
Dipole moment mu (Debye): 1.2336
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1749.9674
Zero-point vibrational energy (Hartree): 0.126233
Internal energy at 0 K (Hartree): -346.524375
Internal energy at 298.15 K (Hartree): -346.514528
Enthalpy at 298.15 K (Hartree): -346.513584
Free energy at 298.15 K (Hartree): -346.561082
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -1587.7282918721
Atomization energy at 298.15 K (kcal/mol): -1595.770447216
Atomization enthalpy at 298.15 K (kcal/mol): -1604.660994728
Atomization free energy at 298.15 K (kcal/mol): -1484.005446735