Molecule SMILES: COC12C(C)C1NC2=N
Rotational constants A, B, C (GHz): 2.06121, 1.62233, 1.27351
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1111.5151
Zero-point vibrational energy (Hartree): 0.158386
Internal energy at 0 K (Hartree): -419.160049
Internal energy at 298.15 K (Hartree): -419.150883
Enthalpy at 298.15 K (Hartree): -419.149939
Free energy at 298.15 K (Hartree): -419.193938
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1784.8778144741
Atomization energy at 298.15 K (kcal/mol): -1796.0123341701
Atomization enthalpy at 298.15 K (kcal/mol): -1806.681242188
Atomization free energy at 298.15 K (kcal/mol): -1656.2723549601