Molecule SMILES: CC(=O)CC(=N)NC=O
Rotational constants A, B, C (GHz): 3.64064, 0.91197, 0.76603
Dipole moment mu (Debye): 4.263
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1455.4238
Zero-point vibrational energy (Hartree): 0.134528
Internal energy at 0 K (Hartree): -455.203122
Internal energy at 298.15 K (Hartree): -455.193655
Enthalpy at 298.15 K (Hartree): -455.192711
Free energy at 298.15 K (Hartree): -455.238622
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1675.5732767821
Atomization energy at 298.15 K (kcal/mol): -1684.741183272
Atomization enthalpy at 298.15 K (kcal/mol): -1694.22409928
Atomization free energy at 298.15 K (kcal/mol): -1561.093672367