Molecule SMILES: OC(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 2.49791, 1.86324, 1.13154
Dipole moment mu (Debye): 1.5647
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 999.4241
Zero-point vibrational energy (Hartree): 0.102653
Internal energy at 0 K (Hartree): -382.449683
Internal energy at 298.15 K (Hartree): -382.440451
Enthalpy at 298.15 K (Hartree): -382.439507
Free energy at 298.15 K (Hartree): -382.483603
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1404.5251567951
Atomization energy at 298.15 K (kcal/mol): -1411.1754971771
Atomization enthalpy at 298.15 K (kcal/mol): -1418.880052679
Atomization free energy at 298.15 K (kcal/mol): -1312.1683821751