Molecule SMILES: O=C1NCC=C2COC12
Rotational constants A, B, C (GHz): 2.41524, 1.94737, 1.14121
Dipole moment mu (Debye): 5.1839
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1023.7511
Zero-point vibrational energy (Hartree): 0.12611
Internal energy at 0 K (Hartree): -437.886257
Internal energy at 298.15 K (Hartree): -437.878903
Enthalpy at 298.15 K (Hartree): -437.877959
Free energy at 298.15 K (Hartree): -437.918271
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1625.684428755
Atomization energy at 298.15 K (kcal/mol): -1635.290336527
Atomization enthalpy at 298.15 K (kcal/mol): -1644.18025653
Atomization free energy at 298.15 K (kcal/mol): -1516.0109157711