Molecule SMILES: C1OC2CN=C3NC1C23
Rotational constants A, B, C (GHz): 2.74235, 2.30132, 1.60674
Dipole moment mu (Debye): 3.9342
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 851.2686
Zero-point vibrational energy (Hartree): 0.138951
Internal energy at 0 K (Hartree): -417.96296
Internal energy at 298.15 K (Hartree): -417.956576
Enthalpy at 298.15 K (Hartree): -417.955632
Free energy at 298.15 K (Hartree): -417.993536
Heat capacity at 298.15 K (cal/mol K): 26.337
Atomization energy at 0 K (kcal/mol): -1661.5453130871
Atomization energy at 298.15 K (kcal/mol): -1672.648457333
Atomization enthalpy at 298.15 K (kcal/mol): -1682.131373341
Atomization free energy at 298.15 K (kcal/mol): -1544.231878028