Molecule SMILES: CNc1coc(c1N)N
Rotational constants A, B, C (GHz): 3.21311, 1.20382, 0.88827
Dipole moment mu (Debye): 0.4273
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1294.15
Zero-point vibrational energy (Hartree): 0.148938
Internal energy at 0 K (Hartree): -435.273832
Internal energy at 298.15 K (Hartree): -435.264504
Enthalpy at 298.15 K (Hartree): -435.26356
Free energy at 298.15 K (Hartree): -435.307601
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1707.6734996771
Atomization energy at 298.15 K (kcal/mol): -1717.817182662
Atomization enthalpy at 298.15 K (kcal/mol): -1727.893094675
Atomization free energy at 298.15 K (kcal/mol): -1585.37011305