Molecule SMILES: C1CN1C(=O)OCC=O
Rotational constants A, B, C (GHz): 5.39824, 0.83063, 0.76131
Dipole moment mu (Debye): 4.516
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1450.9805
Zero-point vibrational energy (Hartree): 0.12213
Internal energy at 0 K (Hartree): -475.029798
Internal energy at 298.15 K (Hartree): -475.020784
Enthalpy at 298.15 K (Hartree): -475.019839
Free energy at 298.15 K (Hartree): -475.065092
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1579.0818453611
Atomization energy at 298.15 K (kcal/mol): -1587.645460684
Atomization enthalpy at 298.15 K (kcal/mol): -1596.534753178
Atomization free energy at 298.15 K (kcal/mol): -1471.210538225