Molecule SMILES: CCNC(C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.4016, 1.06464, 0.92569
Dipole moment mu (Debye): 1.907
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1379.7133
Zero-point vibrational energy (Hartree): 0.166817
Internal energy at 0 K (Hartree): -440.292502
Internal energy at 298.15 K (Hartree): -440.281702
Enthalpy at 298.15 K (Hartree): -440.280758
Free energy at 298.15 K (Hartree): -440.328923
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -1879.9215826321
Atomization energy at 298.15 K (kcal/mol): -1890.9193053661
Atomization enthalpy at 298.15 K (kcal/mol): -1902.181209389
Atomization free energy at 298.15 K (kcal/mol): -1746.271578267