Molecule SMILES: C1CC(O1)C1=CON=N1
Rotational constants A, B, C (GHz): 4.82186, 1.06903, 0.95667
Dipole moment mu (Debye): 3.5025
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1189.184
Zero-point vibrational energy (Hartree): 0.113108
Internal energy at 0 K (Hartree): -453.896649
Internal energy at 298.15 K (Hartree): -453.889262
Enthalpy at 298.15 K (Hartree): -453.888317
Free energy at 298.15 K (Hartree): -453.92991
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1483.6013309391
Atomization energy at 298.15 K (kcal/mol): -1492.297350661
Atomization enthalpy at 298.15 K (kcal/mol): -1500.59364715
Atomization free energy at 298.15 K (kcal/mol): -1381.087695645