Molecule SMILES: C1C(=O)COC(=O)CN1
Rotational constants A, B, C (GHz): 2.83298, 1.37783, 1.04512
Dipole moment mu (Debye): 4.4931
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1114.3403
Zero-point vibrational energy (Hartree): 0.12475
Internal energy at 0 K (Hartree): -475.049043
Internal energy at 298.15 K (Hartree): -475.040938
Enthalpy at 298.15 K (Hartree): -475.039994
Free energy at 298.15 K (Hartree): -475.083014
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1591.158256066
Atomization energy at 298.15 K (kcal/mol): -1600.29227707
Atomization enthalpy at 298.15 K (kcal/mol): -1609.182197073
Atomization free energy at 298.15 K (kcal/mol): -1482.456754523