Molecule SMILES: CC(O)CNC(=N)C#N
Rotational constants A, B, C (GHz): 3.78223, 0.75133, 0.64175
Dipole moment mu (Debye): 4.617
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1692.4766
Zero-point vibrational energy (Hartree): 0.146477
Internal energy at 0 K (Hartree): -435.2822
Internal energy at 298.15 K (Hartree): -435.27202
Enthalpy at 298.15 K (Hartree): -435.271076
Free energy at 298.15 K (Hartree): -435.318302
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1712.924494989
Atomization energy at 298.15 K (kcal/mol): -1722.533540306
Atomization enthalpy at 298.15 K (kcal/mol): -1732.609452319
Atomization free energy at 298.15 K (kcal/mol): -1592.0850868591