Molecule SMILES: C1OC2C1N1CCN=C21
Rotational constants A, B, C (GHz): 3.69637, 1.55905, 1.34319
Dipole moment mu (Debye): 3.5759
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 970.5964
Zero-point vibrational energy (Hartree): 0.138998
Internal energy at 0 K (Hartree): -417.95407
Internal energy at 298.15 K (Hartree): -417.947358
Enthalpy at 298.15 K (Hartree): -417.946414
Free energy at 298.15 K (Hartree): -417.985277
Heat capacity at 298.15 K (cal/mol K): 26.295
Atomization energy at 0 K (kcal/mol): -1655.966758077
Atomization energy at 298.15 K (kcal/mol): -1666.8640793711
Atomization enthalpy at 298.15 K (kcal/mol): -1676.346995379
Atomization free energy at 298.15 K (kcal/mol): -1539.049281197