Molecule SMILES: C1C2OC3=NC=CN3C12
Rotational constants A, B, C (GHz): 4.1359, 1.70778, 1.32818
Dipole moment mu (Debye): 4.7541
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 913.6606
Zero-point vibrational energy (Hartree): 0.116073
Internal energy at 0 K (Hartree): -416.815455
Internal energy at 298.15 K (Hartree): -416.809329
Enthalpy at 298.15 K (Hartree): -416.808385
Free energy at 298.15 K (Hartree): -416.845901
Heat capacity at 298.15 K (cal/mol K): 24.892
Atomization energy at 0 K (kcal/mol): -1569.327217956
Atomization energy at 298.15 K (kcal/mol): -1578.8151540361
Atomization enthalpy at 298.15 K (kcal/mol): -1587.112078034
Atomization free energy at 298.15 K (kcal/mol): -1465.3031684991