Molecule SMILES: CC1CC(=O)NC(C)=N1
Rotational constants A, B, C (GHz): 1.87717, 1.74727, 0.94119
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1254.2483
Zero-point vibrational energy (Hartree): 0.159772
Internal energy at 0 K (Hartree): -419.280427
Internal energy at 298.15 K (Hartree): -419.271556
Enthalpy at 298.15 K (Hartree): -419.270612
Free energy at 298.15 K (Hartree): -419.313903
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1860.416092876
Atomization energy at 298.15 K (kcal/mol): -1871.735727727
Atomization enthalpy at 298.15 K (kcal/mol): -1882.4046357451
Atomization free energy at 298.15 K (kcal/mol): -1731.551472145