Molecule SMILES: C(CO)C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.96055, 0.67135, 0.59965
Dipole moment mu (Debye): 4.677
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1771.4533
Zero-point vibrational energy (Hartree): 0.1343
Internal energy at 0 K (Hartree): -492.340216
Internal energy at 298.15 K (Hartree): -492.329906
Enthalpy at 298.15 K (Hartree): -492.328962
Free energy at 298.15 K (Hartree): -492.377757
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1624.925142865
Atomization energy at 298.15 K (kcal/mol): -1633.563431759
Atomization enthalpy at 298.15 K (kcal/mol): -1643.046347767
Atomization free energy at 298.15 K (kcal/mol): -1511.470260647