Molecule SMILES: C1C2OCC3=C2N1N=N3
Rotational constants A, B, C (GHz): 3.18825, 2.29653, 1.54182
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 803.6633
Zero-point vibrational energy (Hartree): 0.103083
Internal energy at 0 K (Hartree): -432.74756
Internal energy at 298.15 K (Hartree): -432.741561
Enthalpy at 298.15 K (Hartree): -432.740616
Free energy at 298.15 K (Hartree): -432.777794
Heat capacity at 298.15 K (cal/mol K): 23.819
Atomization energy at 0 K (kcal/mol): -1378.1183230571
Atomization energy at 298.15 K (kcal/mol): -1386.7967725271
Atomization enthalpy at 298.15 K (kcal/mol): -1394.500073011
Atomization free energy at 298.15 K (kcal/mol): -1280.3386156591