Molecule SMILES: C1C2OC2C2=CC=NN12
Rotational constants A, B, C (GHz): 4.11958, 1.63725, 1.27356
Dipole moment mu (Debye): 2.4835
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 935.2065
Zero-point vibrational energy (Hartree): 0.116531
Internal energy at 0 K (Hartree): -416.808381
Internal energy at 298.15 K (Hartree): -416.80228
Enthalpy at 298.15 K (Hartree): -416.801336
Free energy at 298.15 K (Hartree): -416.838861
Heat capacity at 298.15 K (cal/mol K): 24.394
Atomization energy at 0 K (kcal/mol): -1564.8882192901
Atomization energy at 298.15 K (kcal/mol): -1574.391843095
Atomization enthalpy at 298.15 K (kcal/mol): -1582.688767093
Atomization free energy at 298.15 K (kcal/mol): -1460.885505139