Molecule SMILES: C(COC(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 5.13911, 0.62739, 0.57897
Dipole moment mu (Debye): 5.1835
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1831.2924
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -492.361761
Internal energy at 298.15 K (Hartree): -492.351195
Enthalpy at 298.15 K (Hartree): -492.350251
Free energy at 298.15 K (Hartree): -492.400482
Heat capacity at 298.15 K (cal/mol K): 35.432
Atomization energy at 0 K (kcal/mol): -1638.4448242701
Atomization energy at 298.15 K (kcal/mol): -1646.92247086
Atomization enthalpy at 298.15 K (kcal/mol): -1656.405386868
Atomization free energy at 298.15 K (kcal/mol): -1525.730402672