Molecule SMILES: O=C1OCC2C3NC1C23
Rotational constants A, B, C (GHz): 3.11808, 1.79987, 1.412
Dipole moment mu (Debye): 5.0736
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 910.5906
Zero-point vibrational energy (Hartree): 0.127507
Internal energy at 0 K (Hartree): -437.867826
Internal energy at 298.15 K (Hartree): -437.861318
Enthalpy at 298.15 K (Hartree): -437.860374
Free energy at 298.15 K (Hartree): -437.898689
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1614.1188103761
Atomization energy at 298.15 K (kcal/mol): -1624.255590762
Atomization enthalpy at 298.15 K (kcal/mol): -1633.145510765
Atomization free energy at 298.15 K (kcal/mol): -1503.723034533