Molecule SMILES: CC#CC1OC1C#C
Rotational constants A, B, C (GHz): 3.25123, 1.30277, 0.98956
Dipole moment mu (Debye): 2.1408
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1162.1806
Zero-point vibrational energy (Hartree): 0.103668
Internal energy at 0 K (Hartree): -345.316772
Internal energy at 298.15 K (Hartree): -345.308049
Enthalpy at 298.15 K (Hartree): -345.307105
Free energy at 298.15 K (Hartree): -345.352048
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1457.7981608591
Atomization energy at 298.15 K (kcal/mol): -1464.768530831
Atomization enthalpy at 298.15 K (kcal/mol): -1472.473086333
Atomization free energy at 298.15 K (kcal/mol): -1366.5483121151