Molecule SMILES: CN=COCC#CCO
Rotational constants A, B, C (GHz): 2.61003, 0.63442, 0.5329
Dipole moment mu (Debye): 3.2847
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 2050.4206
Zero-point vibrational energy (Hartree): 0.144077
Internal energy at 0 K (Hartree): -439.030679
Internal energy at 298.15 K (Hartree): -439.019818
Enthalpy at 298.15 K (Hartree): -439.018874
Free energy at 298.15 K (Hartree): -439.069193
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1715.9679136391
Atomization energy at 298.15 K (kcal/mol): -1725.150252836
Atomization enthalpy at 298.15 K (kcal/mol): -1735.226164849
Atomization free energy at 298.15 K (kcal/mol): -1597.002247383