Molecule SMILES: O=C1NC2=NCC3C1C23
Rotational constants A, B, C (GHz): 3.49167, 1.70806, 1.45823
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 890.4642
Zero-point vibrational energy (Hartree): 0.115567
Internal energy at 0 K (Hartree): -416.78201
Internal energy at 298.15 K (Hartree): -416.77583
Enthalpy at 298.15 K (Hartree): -416.774886
Free energy at 298.15 K (Hartree): -416.812448
Heat capacity at 298.15 K (cal/mol K): 25.288
Atomization energy at 0 K (kcal/mol): -1548.340179451
Atomization energy at 298.15 K (kcal/mol): -1557.794230045
Atomization enthalpy at 298.15 K (kcal/mol): -1566.091154043
Atomization free energy at 298.15 K (kcal/mol): -1444.311109922