Molecule SMILES: CCCN=C(C)OC=O
Rotational constants A, B, C (GHz): 3.08025, 0.71086, 0.60206
Dipole moment mu (Debye): 4.3942
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1864.334
Zero-point vibrational energy (Hartree): 0.16744
Internal energy at 0 K (Hartree): -440.322218
Internal energy at 298.15 K (Hartree): -440.311334
Enthalpy at 298.15 K (Hartree): -440.31039
Free energy at 298.15 K (Hartree): -440.360186
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1898.5686400761
Atomization energy at 298.15 K (kcal/mol): -1909.513652054
Atomization enthalpy at 298.15 K (kcal/mol): -1920.775556077
Atomization free energy at 298.15 K (kcal/mol): -1765.889392134