Molecule SMILES: C#CCC1OC1C#C
Rotational constants A, B, C (GHz): 5.04522, 1.13903, 1.00443
Dipole moment mu (Debye): 1.8876
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1124.7789
Zero-point vibrational energy (Hartree): 0.103791
Internal energy at 0 K (Hartree): -345.307825
Internal energy at 298.15 K (Hartree): -345.299623
Enthalpy at 298.15 K (Hartree): -345.298679
Free energy at 298.15 K (Hartree): -345.340899
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1452.183837836
Atomization energy at 298.15 K (kcal/mol): -1459.481139997
Atomization enthalpy at 298.15 K (kcal/mol): -1467.185695499
Atomization free energy at 298.15 K (kcal/mol): -1359.552214274