Molecule SMILES: O=CCC12OC3C1NC23
Rotational constants A, B, C (GHz): 3.75351, 1.15033, 1.03998
Dipole moment mu (Debye): 3.3975
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1147.2188
Zero-point vibrational energy (Hartree): 0.12254
Internal energy at 0 K (Hartree): -437.771331
Internal energy at 298.15 K (Hartree): -437.763645
Enthalpy at 298.15 K (Hartree): -437.762701
Free energy at 298.15 K (Hartree): -437.804797
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1553.567329421
Atomization energy at 298.15 K (kcal/mol): -1562.964904205
Atomization enthalpy at 298.15 K (kcal/mol): -1571.854824208
Atomization free energy at 298.15 K (kcal/mol): -1444.8049595051