Molecule SMILES: COC(CO)CNC=O
Rotational constants A, B, C (GHz): 2.56224, 0.88028, 0.72874
Dipole moment mu (Debye): 4.443
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1578.1813
Zero-point vibrational energy (Hartree): 0.169375
Internal energy at 0 K (Hartree): -477.43097
Internal energy at 298.15 K (Hartree): -477.4204
Enthalpy at 298.15 K (Hartree): -477.419456
Free energy at 298.15 K (Hartree): -477.468159
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -1830.1356460811
Atomization energy at 298.15 K (kcal/mol): -1841.277068376
Atomization enthalpy at 298.15 K (kcal/mol): -1852.538972399
Atomization free energy at 298.15 K (kcal/mol): -1696.7115449561