Molecule SMILES: OC12CC3N=COC1C23
Rotational constants A, B, C (GHz): 3.43941, 1.67822, 1.38197
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 920.742
Zero-point vibrational energy (Hartree): 0.126298
Internal energy at 0 K (Hartree): -437.855806
Internal energy at 298.15 K (Hartree): -437.849019
Enthalpy at 298.15 K (Hartree): -437.848075
Free energy at 298.15 K (Hartree): -437.886648
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1606.576152196
Atomization energy at 298.15 K (kcal/mol): -1616.537857571
Atomization enthalpy at 298.15 K (kcal/mol): -1625.427777574
Atomization free energy at 298.15 K (kcal/mol): -1496.167198664