Molecule SMILES: CCOCC#CC#C
Rotational constants A, B, C (GHz): 10.04727, 0.62175, 0.59203
Dipole moment mu (Debye): 1.5472
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1828.0324
Zero-point vibrational energy (Hartree): 0.12712
Internal energy at 0 K (Hartree): -346.538665
Internal energy at 298.15 K (Hartree): -346.529315
Enthalpy at 298.15 K (Hartree): -346.528371
Free energy at 298.15 K (Hartree): -346.573424
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1596.695395482
Atomization energy at 298.15 K (kcal/mol): -1605.049422799
Atomization enthalpy at 298.15 K (kcal/mol): -1613.939970311
Atomization free energy at 298.15 K (kcal/mol): -1491.750162813