Molecule SMILES: COC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.4165, 1.51857, 1.27785
Dipole moment mu (Debye): 2.9158
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1005.8197
Zero-point vibrational energy (Hartree): 0.134768
Internal energy at 0 K (Hartree): -417.847925
Internal energy at 298.15 K (Hartree): -417.840239
Enthalpy at 298.15 K (Hartree): -417.839295
Free energy at 298.15 K (Hartree): -417.880054
Heat capacity at 298.15 K (cal/mol K): 29.803
Atomization energy at 0 K (kcal/mol): -1589.359815272
Atomization energy at 298.15 K (kcal/mol): -1599.6459428001
Atomization enthalpy at 298.15 K (kcal/mol): -1609.128858808
Atomization free energy at 298.15 K (kcal/mol): -1473.02090169