Molecule SMILES: C1NC2=NCC3OCC123
Rotational constants A, B, C (GHz): 2.77052, 1.96572, 1.35588
Dipole moment mu (Debye): 3.0959
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 940.4684
Zero-point vibrational energy (Hartree): 0.138874
Internal energy at 0 K (Hartree): -417.955236
Internal energy at 298.15 K (Hartree): -417.948423
Enthalpy at 298.15 K (Hartree): -417.947479
Free energy at 298.15 K (Hartree): -417.986403
Heat capacity at 298.15 K (cal/mol K): 27.052
Atomization energy at 0 K (kcal/mol): -1656.698433571
Atomization energy at 298.15 K (kcal/mol): -1667.532376456
Atomization enthalpy at 298.15 K (kcal/mol): -1677.015292464
Atomization free energy at 298.15 K (kcal/mol): -1539.755856331