Molecule SMILES: C1OC2CN=CN3C1C23
Rotational constants A, B, C (GHz): 2.80875, 2.1218, 1.71703
Dipole moment mu (Debye): 2.8264
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 845.5867
Zero-point vibrational energy (Hartree): 0.139665
Internal energy at 0 K (Hartree): -417.989118
Internal energy at 298.15 K (Hartree): -417.982724
Enthalpy at 298.15 K (Hartree): -417.98178
Free energy at 298.15 K (Hartree): -418.019797
Heat capacity at 298.15 K (cal/mol K): 25.824
Atomization energy at 0 K (kcal/mol): -1677.9596935091
Atomization energy at 298.15 K (kcal/mol): -1689.056562665
Atomization enthalpy at 298.15 K (kcal/mol): -1698.539478673
Atomization free energy at 298.15 K (kcal/mol): -1560.710891877