Molecule SMILES: CNC(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.09843, 1.12499, 0.87554
Dipole moment mu (Debye): 2.5706
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1370.6738
Zero-point vibrational energy (Hartree): 0.144177
Internal energy at 0 K (Hartree): -476.226875
Internal energy at 298.15 K (Hartree): -476.216729
Enthalpy at 298.15 K (Hartree): -476.215785
Free energy at 298.15 K (Hartree): -476.262845
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1702.4068166401
Atomization energy at 298.15 K (kcal/mol): -1712.037197263
Atomization enthalpy at 298.15 K (kcal/mol): -1722.113109276
Atomization free energy at 298.15 K (kcal/mol): -1581.588743816