Molecule SMILES: CC12COC3C1N2C3=N
Rotational constants A, B, C (GHz): 2.88792, 1.74847, 1.41385
Dipole moment mu (Debye): 3.0395
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 959.1407
Zero-point vibrational energy (Hartree): 0.136935
Internal energy at 0 K (Hartree): -417.96351
Internal energy at 298.15 K (Hartree): -417.956177
Enthalpy at 298.15 K (Hartree): -417.955233
Free energy at 298.15 K (Hartree): -417.995011
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1661.8904430371
Atomization energy at 298.15 K (kcal/mol): -1672.3980812421
Atomization enthalpy at 298.15 K (kcal/mol): -1681.88099725
Atomization free energy at 298.15 K (kcal/mol): -1545.157453803