Molecule SMILES: C1OC2C3NC3C2C=C1
Rotational constants A, B, C (GHz): 3.17447, 1.70341, 1.37641
Dipole moment mu (Debye): 2.007
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 967.2289
Zero-point vibrational energy (Hartree): 0.150067
Internal energy at 0 K (Hartree): -401.894063
Internal energy at 298.15 K (Hartree): -401.887129
Enthalpy at 298.15 K (Hartree): -401.886185
Free energy at 298.15 K (Hartree): -401.925395
Heat capacity at 298.15 K (cal/mol K): 27.978
Atomization energy at 0 K (kcal/mol): -1766.915996858
Atomization energy at 298.15 K (kcal/mol): -1778.563191407
Atomization enthalpy at 298.15 K (kcal/mol): -1788.63910342
Atomization free energy at 298.15 K (kcal/mol): -1643.699584636