Molecule SMILES: CN1CCNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.31119, 1.8023, 1.04826
Dipole moment mu (Debye): 5.3734
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1123.3074
Zero-point vibrational energy (Hartree): 0.150579
Internal energy at 0 K (Hartree): -435.314339
Internal energy at 298.15 K (Hartree): -435.305886
Enthalpy at 298.15 K (Hartree): -435.304942
Free energy at 298.15 K (Hartree): -435.347585
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1733.09200674
Atomization energy at 298.15 K (kcal/mol): -1743.7847601
Atomization enthalpy at 298.15 K (kcal/mol): -1753.860672113
Atomization free energy at 298.15 K (kcal/mol): -1610.460432906