Molecule SMILES: CNC(C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.99284, 1.40951, 1.25086
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1112.0323
Zero-point vibrational energy (Hartree): 0.119272
Internal energy at 0 K (Hartree): -475.019378
Internal energy at 298.15 K (Hartree): -475.009299
Enthalpy at 298.15 K (Hartree): -475.008354
Free energy at 298.15 K (Hartree): -475.054789
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1572.5432015811
Atomization energy at 298.15 K (kcal/mol): -1580.438519819
Atomization enthalpy at 298.15 K (kcal/mol): -1589.327812313
Atomization free energy at 298.15 K (kcal/mol): -1464.745312998