Molecule SMILES: C1C2OC3=NCCNC123
Rotational constants A, B, C (GHz): 3.14206, 1.78088, 1.27939
Dipole moment mu (Debye): 2.8534
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 972.5417
Zero-point vibrational energy (Hartree): 0.138818
Internal energy at 0 K (Hartree): -417.955834
Internal energy at 298.15 K (Hartree): -417.949016
Enthalpy at 298.15 K (Hartree): -417.948071
Free energy at 298.15 K (Hartree): -417.986788
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1657.073683953
Atomization energy at 298.15 K (kcal/mol): -1667.904489293
Atomization enthalpy at 298.15 K (kcal/mol): -1677.386777792
Atomization free energy at 298.15 K (kcal/mol): -1539.997447296