Molecule SMILES: CNC(=O)C(C)NC=O
Rotational constants A, B, C (GHz): 1.89097, 1.47725, 0.90813
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1308.2844
Zero-point vibrational energy (Hartree): 0.158475
Internal energy at 0 K (Hartree): -456.411049
Internal energy at 298.15 K (Hartree): -456.400731
Enthalpy at 298.15 K (Hartree): -456.399787
Free energy at 298.15 K (Hartree): -456.446933
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -1805.706720711
Atomization energy at 298.15 K (kcal/mol): -1816.11772253
Atomization enthalpy at 298.15 K (kcal/mol): -1826.786630548
Atomization free energy at 298.15 K (kcal/mol): -1678.09711798