Molecule SMILES: O=C1OC(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.14284, 1.6434, 1.05346
Dipole moment mu (Debye): 3.7523
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1089.6599
Zero-point vibrational energy (Hartree): 0.086363
Internal energy at 0 K (Hartree): -419.371077
Internal energy at 298.15 K (Hartree): -419.362755
Enthalpy at 298.15 K (Hartree): -419.361811
Free energy at 298.15 K (Hartree): -419.404436
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1451.6937533071
Atomization energy at 298.15 K (kcal/mol): -1458.027201644
Atomization enthalpy at 298.15 K (kcal/mol): -1465.138133632
Atomization free energy at 298.15 K (kcal/mol): -1363.228789505