Molecule SMILES: CC(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 3.83735, 1.28874, 1.17296
Dipole moment mu (Debye): 1.7077
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1059.8773
Zero-point vibrational energy (Hartree): 0.126477
Internal energy at 0 K (Hartree): -346.529286
Internal energy at 298.15 K (Hartree): -346.519931
Enthalpy at 298.15 K (Hartree): -346.518986
Free energy at 298.15 K (Hartree): -346.562937
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1590.8099885711
Atomization energy at 298.15 K (kcal/mol): -1599.1608783431
Atomization enthalpy at 298.15 K (kcal/mol): -1608.050798346
Atomization free energy at 298.15 K (kcal/mol): -1485.16947593