Molecule SMILES: C1C2OC3=C(C=NN3)C12
Rotational constants A, B, C (GHz): 4.18964, 1.59323, 1.25761
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 946.9446
Zero-point vibrational energy (Hartree): 0.11652
Internal energy at 0 K (Hartree): -416.79302
Internal energy at 298.15 K (Hartree): -416.786807
Enthalpy at 298.15 K (Hartree): -416.785862
Free energy at 298.15 K (Hartree): -416.823424
Heat capacity at 298.15 K (cal/mol K): 25.391
Atomization energy at 0 K (kcal/mol): -1555.2490535411
Atomization energy at 298.15 K (kcal/mol): -1564.6823963381
Atomization enthalpy at 298.15 K (kcal/mol): -1572.978692827
Atomization free energy at 298.15 K (kcal/mol): -1451.198648706