Molecule SMILES: C1CC2(COC=NC2)O1
Rotational constants A, B, C (GHz): 3.40595, 1.3968, 1.25229
Dipole moment mu (Debye): 3.3289
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1047.7856
Zero-point vibrational energy (Hartree): 0.149431
Internal energy at 0 K (Hartree): -439.076141
Internal energy at 298.15 K (Hartree): -439.068468
Enthalpy at 298.15 K (Hartree): -439.067524
Free energy at 298.15 K (Hartree): -439.108747
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1744.4957277971
Atomization energy at 298.15 K (kcal/mol): -1755.678565686
Atomization enthalpy at 298.15 K (kcal/mol): -1765.754477699
Atomization free energy at 298.15 K (kcal/mol): -1621.822738369