Molecule SMILES: C1C2OC3=C(NC=N3)C12
Rotational constants A, B, C (GHz): 4.10352, 1.6448, 1.28468
Dipole moment mu (Debye): 4.6072
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 934.1895
Zero-point vibrational energy (Hartree): 0.11636
Internal energy at 0 K (Hartree): -416.809859
Internal energy at 298.15 K (Hartree): -416.803623
Enthalpy at 298.15 K (Hartree): -416.802679
Free energy at 298.15 K (Hartree): -416.840312
Heat capacity at 298.15 K (cal/mol K): 25.467
Atomization energy at 0 K (kcal/mol): -1565.8156775921
Atomization energy at 298.15 K (kcal/mol): -1575.234587682
Atomization enthalpy at 298.15 K (kcal/mol): -1583.53151168
Atomization free energy at 298.15 K (kcal/mol): -1461.796020698