Molecule SMILES: O=C1NCC2OCC=C12
Rotational constants A, B, C (GHz): 3.23566, 1.55421, 1.10038
Dipole moment mu (Debye): 2.3832
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1046.5403
Zero-point vibrational energy (Hartree): 0.127061
Internal energy at 0 K (Hartree): -437.919382
Internal energy at 298.15 K (Hartree): -437.912302
Enthalpy at 298.15 K (Hartree): -437.911358
Free energy at 298.15 K (Hartree): -437.951031
Heat capacity at 298.15 K (cal/mol K): 27.192
Atomization energy at 0 K (kcal/mol): -1646.47066438
Atomization energy at 298.15 K (kcal/mol): -1656.2485096181
Atomization enthalpy at 298.15 K (kcal/mol): -1665.138429621
Atomization free energy at 298.15 K (kcal/mol): -1536.568110611