Molecule SMILES: C(CO)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.54836, 1.22831, 0.8903
Dipole moment mu (Debye): 4.3574
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1264.5212
Zero-point vibrational energy (Hartree): 0.135685
Internal energy at 0 K (Hartree): -492.338918
Internal energy at 298.15 K (Hartree): -492.329501
Enthalpy at 298.15 K (Hartree): -492.328556
Free energy at 298.15 K (Hartree): -492.374226
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1624.110636183
Atomization energy at 298.15 K (kcal/mol): -1633.309290614
Atomization enthalpy at 298.15 K (kcal/mol): -1642.791579113
Atomization free energy at 298.15 K (kcal/mol): -1509.254526368