Molecule SMILES: C(C1CO1)C1=CON=N1
Rotational constants A, B, C (GHz): 5.26235, 0.94656, 0.83055
Dipole moment mu (Debye): 3.8582
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1306.2006
Zero-point vibrational energy (Hartree): 0.112304
Internal energy at 0 K (Hartree): -453.896086
Internal energy at 298.15 K (Hartree): -453.888447
Enthalpy at 298.15 K (Hartree): -453.887503
Free energy at 298.15 K (Hartree): -453.929758
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1483.2480433721
Atomization energy at 298.15 K (kcal/mol): -1491.785930826
Atomization enthalpy at 298.15 K (kcal/mol): -1500.082854824
Atomization free energy at 298.15 K (kcal/mol): -1380.9923142771