Molecule SMILES: OCC1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.98589, 1.3542, 1.03912
Dipole moment mu (Debye): 3.926
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1119.0374
Zero-point vibrational energy (Hartree): 0.125216
Internal energy at 0 K (Hartree): -475.030028
Internal energy at 298.15 K (Hartree): -475.022308
Enthalpy at 298.15 K (Hartree): -475.021364
Free energy at 298.15 K (Hartree): -475.062709
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1579.2261724311
Atomization energy at 298.15 K (kcal/mol): -1588.6017844
Atomization enthalpy at 298.15 K (kcal/mol): -1597.491704403
Atomization free energy at 298.15 K (kcal/mol): -1469.715184278