Molecule SMILES: CC(O)C(=O)NC(C)=N
Rotational constants A, B, C (GHz): 3.27253, 0.93856, 0.77984
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1478.2761
Zero-point vibrational energy (Hartree): 0.157791
Internal energy at 0 K (Hartree): -456.393389
Internal energy at 298.15 K (Hartree): -456.383278
Enthalpy at 298.15 K (Hartree): -456.382334
Free energy at 298.15 K (Hartree): -456.429213
Heat capacity at 298.15 K (cal/mol K): 36.265
Atomization energy at 0 K (kcal/mol): -1794.6249117711
Atomization energy at 298.15 K (kcal/mol): -1805.165807953
Atomization enthalpy at 298.15 K (kcal/mol): -1815.834715971
Atomization free energy at 298.15 K (kcal/mol): -1666.9776585001