Molecule SMILES: OCCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.70924, 1.26559, 0.90421
Dipole moment mu (Debye): 1.1384
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1225.6763
Zero-point vibrational energy (Hartree): 0.126731
Internal energy at 0 K (Hartree): -383.704057
Internal energy at 298.15 K (Hartree): -383.694575
Enthalpy at 298.15 K (Hartree): -383.69363
Free energy at 298.15 K (Hartree): -383.739323
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1563.804511247
Atomization energy at 298.15 K (kcal/mol): -1572.075079867
Atomization enthalpy at 298.15 K (kcal/mol): -1580.96499987
Atomization free energy at 298.15 K (kcal/mol): -1458.9214019691