Molecule SMILES: OCC12CC1OC(=O)N2
Rotational constants A, B, C (GHz): 3.32876, 1.25667, 1.02939
Dipole moment mu (Debye): 5.4923
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1134.5565
Zero-point vibrational energy (Hartree): 0.124561
Internal energy at 0 K (Hartree): -475.045006
Internal energy at 298.15 K (Hartree): -475.036958
Enthalpy at 298.15 K (Hartree): -475.036013
Free energy at 298.15 K (Hartree): -475.077872
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1588.6250022331
Atomization energy at 298.15 K (kcal/mol): -1597.79479125
Atomization enthalpy at 298.15 K (kcal/mol): -1606.684083744
Atomization free energy at 298.15 K (kcal/mol): -1479.230103245