Molecule SMILES: CC1(O)COC(=O)C1N
Rotational constants A, B, C (GHz): 2.38857, 1.56473, 1.2017
Dipole moment mu (Debye): 2.6903
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1071.2731
Zero-point vibrational energy (Hartree): 0.147373
Internal energy at 0 K (Hartree): -476.260966
Internal energy at 298.15 K (Hartree): -476.251888
Enthalpy at 298.15 K (Hartree): -476.250944
Free energy at 298.15 K (Hartree): -476.294379
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1723.7992259591
Atomization energy at 298.15 K (kcal/mol): -1734.099786194
Atomization enthalpy at 298.15 K (kcal/mol): -1744.175698207
Atomization free energy at 298.15 K (kcal/mol): -1601.376612622