Molecule SMILES: CCCOC=NCC=O
Rotational constants A, B, C (GHz): 8.29565, 0.42909, 0.42489
Dipole moment mu (Debye): 4.358
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 2563.7213
Zero-point vibrational energy (Hartree): 0.167025
Internal energy at 0 K (Hartree): -440.290576
Internal energy at 298.15 K (Hartree): -440.279635
Enthalpy at 298.15 K (Hartree): -440.278691
Free energy at 298.15 K (Hartree): -440.329281
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -1878.713000298
Atomization energy at 298.15 K (kcal/mol): -1889.622244263
Atomization enthalpy at 298.15 K (kcal/mol): -1900.884148286
Atomization free energy at 298.15 K (kcal/mol): -1746.496226489