Molecule SMILES: C1NC2=NCC3OC3C12
Rotational constants A, B, C (GHz): 3.05375, 1.8194, 1.33321
Dipole moment mu (Debye): 2.4314
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 951.8987
Zero-point vibrational energy (Hartree): 0.139202
Internal energy at 0 K (Hartree): -417.981755
Internal energy at 298.15 K (Hartree): -417.975002
Enthalpy at 298.15 K (Hartree): -417.974058
Free energy at 298.15 K (Hartree): -418.01273
Heat capacity at 298.15 K (cal/mol K): 27.179
Atomization energy at 0 K (kcal/mol): -1673.339344742
Atomization energy at 298.15 K (kcal/mol): -1684.2109381671
Atomization enthalpy at 298.15 K (kcal/mol): -1693.693854175
Atomization free energy at 298.15 K (kcal/mol): -1556.276285774