Molecule SMILES: OC1C(CC#C)C1C#C
Rotational constants A, B, C (GHz): 3.03924, 1.00415, 0.9144
Dipole moment mu (Debye): 1.6536
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1319.8107
Zero-point vibrational energy (Hartree): 0.132284
Internal energy at 0 K (Hartree): -384.601271
Internal energy at 298.15 K (Hartree): -384.591539
Enthalpy at 298.15 K (Hartree): -384.590595
Free energy at 298.15 K (Hartree): -384.636349
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1732.133172988
Atomization energy at 298.15 K (kcal/mol): -1741.13667212
Atomization enthalpy at 298.15 K (kcal/mol): -1750.619588128
Atomization free energy at 298.15 K (kcal/mol): -1618.2609972851