Molecule SMILES: C1C2OC3=C(N=CN3)C12
Rotational constants A, B, C (GHz): 4.09404, 1.64195, 1.27929
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 936.6102
Zero-point vibrational energy (Hartree): 0.116073
Internal energy at 0 K (Hartree): -416.805938
Internal energy at 298.15 K (Hartree): -416.799661
Enthalpy at 298.15 K (Hartree): -416.798717
Free energy at 298.15 K (Hartree): -416.83638
Heat capacity at 298.15 K (cal/mol K): 25.702
Atomization energy at 0 K (kcal/mol): -1563.3552148031
Atomization energy at 298.15 K (kcal/mol): -1572.748397024
Atomization enthalpy at 298.15 K (kcal/mol): -1581.045321022
Atomization free energy at 298.15 K (kcal/mol): -1459.32865531