Molecule SMILES: COCC#CCO
Rotational constants A, B, C (GHz): 12.89712, 0.811, 0.806
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1406.0669
Zero-point vibrational energy (Hartree): 0.122265
Internal energy at 0 K (Hartree): -345.595021
Internal energy at 298.15 K (Hartree): -345.586164
Enthalpy at 298.15 K (Hartree): -345.585219
Free energy at 298.15 K (Hartree): -345.629545
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1399.231490871
Atomization energy at 298.15 K (kcal/mol): -1407.005072363
Atomization enthalpy at 298.15 K (kcal/mol): -1415.30262387
Atomization free energy at 298.15 K (kcal/mol): -1303.00988832