Molecule SMILES: O=C1NCC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.23746, 1.72961, 1.3723
Dipole moment mu (Debye): 4.0785
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 929.905
Zero-point vibrational energy (Hartree): 0.126029
Internal energy at 0 K (Hartree): -437.833404
Internal energy at 298.15 K (Hartree): -437.826761
Enthalpy at 298.15 K (Hartree): -437.825817
Free energy at 298.15 K (Hartree): -437.864245
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1592.518695578
Atomization energy at 298.15 K (kcal/mol): -1602.570762249
Atomization enthalpy at 298.15 K (kcal/mol): -1611.460682252
Atomization free energy at 298.15 K (kcal/mol): -1482.109114537