Molecule SMILES: C#CCCOCC#C
Rotational constants A, B, C (GHz): 14.29154, 0.65823, 0.63674
Dipole moment mu (Debye): 1.0074
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1663.9321
Zero-point vibrational energy (Hartree): 0.126541
Internal energy at 0 K (Hartree): -346.519121
Internal energy at 298.15 K (Hartree): -346.509781
Enthalpy at 298.15 K (Hartree): -346.508836
Free energy at 298.15 K (Hartree): -346.553916
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1584.431359586
Atomization energy at 298.15 K (kcal/mol): -1592.791661993
Atomization enthalpy at 298.15 K (kcal/mol): -1601.681581996
Atomization free energy at 298.15 K (kcal/mol): -1479.5087172411