Molecule SMILES: O=C1NC=CC2COC12
Rotational constants A, B, C (GHz): 2.53176, 1.91147, 1.22683
Dipole moment mu (Debye): 4.2182
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 986.9942
Zero-point vibrational energy (Hartree): 0.12698
Internal energy at 0 K (Hartree): -437.904575
Internal energy at 298.15 K (Hartree): -437.897372
Enthalpy at 298.15 K (Hartree): -437.896428
Free energy at 298.15 K (Hartree): -437.936787
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1637.1791386171
Atomization energy at 298.15 K (kcal/mol): -1646.879800248
Atomization enthalpy at 298.15 K (kcal/mol): -1655.769720251
Atomization free energy at 298.15 K (kcal/mol): -1527.629872415