Molecule SMILES: CNC(=O)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.56747, 0.95798, 0.7588
Dipole moment mu (Debye): 2.1581
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1414.2487
Zero-point vibrational energy (Hartree): 0.111491
Internal energy at 0 K (Hartree): -491.160923
Internal energy at 298.15 K (Hartree): -491.15152
Enthalpy at 298.15 K (Hartree): -491.150576
Free energy at 298.15 K (Hartree): -491.196413
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1512.7597916421
Atomization energy at 298.15 K (kcal/mol): -1520.190125711
Atomization enthalpy at 298.15 K (kcal/mol): -1528.487049709
Atomization free energy at 298.15 K (kcal/mol): -1411.388850237