Molecule SMILES: O=C(C#C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.84051, 1.13752, 1.00064
Dipole moment mu (Debye): 2.8814
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1217.6843
Zero-point vibrational energy (Hartree): 0.109295
Internal energy at 0 K (Hartree): -383.419313
Internal energy at 298.15 K (Hartree): -383.410324
Enthalpy at 298.15 K (Hartree): -383.40938
Free energy at 298.15 K (Hartree): -383.453572
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1618.29551028
Atomization energy at 298.15 K (kcal/mol): -1625.9881431111
Atomization enthalpy at 298.15 K (kcal/mol): -1634.285067109
Atomization free energy at 298.15 K (kcal/mol): -1517.2803664781