Molecule SMILES: C1COC(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.2882, 1.2762, 0.98293
Dipole moment mu (Debye): 1.4462
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1142.4658
Zero-point vibrational energy (Hartree): 0.125721
Internal energy at 0 K (Hartree): -475.081647
Internal energy at 298.15 K (Hartree): -475.073582
Enthalpy at 298.15 K (Hartree): -475.072638
Free energy at 298.15 K (Hartree): -475.115125
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1611.6175595021
Atomization energy at 298.15 K (kcal/mol): -1620.776680866
Atomization enthalpy at 298.15 K (kcal/mol): -1629.666600869
Atomization free energy at 298.15 K (kcal/mol): -1502.606696022