Molecule SMILES: C1C2OC3=C(ON=N3)C12
Rotational constants A, B, C (GHz): 4.18045, 1.65549, 1.29488
Dipole moment mu (Debye): 4.8778
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 897.6785
Zero-point vibrational energy (Hartree): 0.090332
Internal energy at 0 K (Hartree): -452.679213
Internal energy at 298.15 K (Hartree): -452.673123
Enthalpy at 298.15 K (Hartree): -452.672179
Free energy at 298.15 K (Hartree): -452.709568
Heat capacity at 298.15 K (cal/mol K): 24.238
Atomization energy at 0 K (kcal/mol): -1347.5009039291
Atomization energy at 298.15 K (kcal/mol): -1355.233697336
Atomization enthalpy at 298.15 K (kcal/mol): -1362.344629324
Atomization free energy at 298.15 K (kcal/mol): -1256.5346892531