Molecule SMILES: C1C2OC3=C(NN=C3)C12
Rotational constants A, B, C (GHz): 4.14707, 1.60029, 1.25858
Dipole moment mu (Debye): 3.3444
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 945.9406
Zero-point vibrational energy (Hartree): 0.116545
Internal energy at 0 K (Hartree): -416.789726
Internal energy at 298.15 K (Hartree): -416.783519
Enthalpy at 298.15 K (Hartree): -416.782575
Free energy at 298.15 K (Hartree): -416.820141
Heat capacity at 298.15 K (cal/mol K): 25.371
Atomization energy at 0 K (kcal/mol): -1553.182038895
Atomization energy at 298.15 K (kcal/mol): -1562.6191467461
Atomization enthalpy at 298.15 K (kcal/mol): -1570.916070744
Atomization free energy at 298.15 K (kcal/mol): -1449.138536659