Molecule SMILES: CC(O)C12OC1C1NC21
Rotational constants A, B, C (GHz): 3.13607, 1.254, 1.21293
Dipole moment mu (Debye): 4.3656
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1113.252
Zero-point vibrational energy (Hartree): 0.145383
Internal energy at 0 K (Hartree): -438.973437
Internal energy at 298.15 K (Hartree): -438.964901
Enthalpy at 298.15 K (Hartree): -438.963956
Free energy at 298.15 K (Hartree): -439.006655
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1680.0480434611
Atomization energy at 298.15 K (kcal/mol): -1690.689341083
Atomization enthalpy at 298.15 K (kcal/mol): -1700.764625587
Atomization free energy at 298.15 K (kcal/mol): -1557.7590895411