Molecule SMILES: CC(O)(CO)CNC=O
Rotational constants A, B, C (GHz): 3.73146, 0.8033, 0.77946
Dipole moment mu (Debye): 4.1822
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1515.0544
Zero-point vibrational energy (Hartree): 0.168622
Internal energy at 0 K (Hartree): -477.446314
Internal energy at 298.15 K (Hartree): -477.435668
Enthalpy at 298.15 K (Hartree): -477.434723
Free energy at 298.15 K (Hartree): -477.482592
Heat capacity at 298.15 K (cal/mol K): 38.161
Atomization energy at 0 K (kcal/mol): -1839.7641441771
Atomization energy at 298.15 K (kcal/mol): -1850.8578757881
Atomization enthalpy at 298.15 K (kcal/mol): -1862.1191523021
Atomization free energy at 298.15 K (kcal/mol): -1705.768382353