Molecule SMILES: CCN1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.32786, 1.64279, 1.26814
Dipole moment mu (Debye): 3.6449
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1062.0836
Zero-point vibrational energy (Hartree): 0.14849
Internal energy at 0 K (Hartree): -439.096975
Internal energy at 298.15 K (Hartree): -439.088924
Enthalpy at 298.15 K (Hartree): -439.08798
Free energy at 298.15 K (Hartree): -439.129894
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1757.569250303
Atomization energy at 298.15 K (kcal/mol): -1768.5148897901
Atomization enthalpy at 298.15 K (kcal/mol): -1778.590801803
Atomization free energy at 298.15 K (kcal/mol): -1635.092671192