Molecule SMILES: CC(O)(C1CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.49338, 1.26192, 1.19103
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1157.4095
Zero-point vibrational energy (Hartree): 0.158461
Internal energy at 0 K (Hartree): -456.349489
Internal energy at 298.15 K (Hartree): -456.339862
Enthalpy at 298.15 K (Hartree): -456.338917
Free energy at 298.15 K (Hartree): -456.383816
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1767.0772666711
Atomization energy at 298.15 K (kcal/mol): -1777.9218772091
Atomization enthalpy at 298.15 K (kcal/mol): -1788.590157718
Atomization free energy at 298.15 K (kcal/mol): -1638.4906324271