Molecule SMILES: CCN1N=NN(C)C1=N
Rotational constants A, B, C (GHz): 3.19516, 1.30709, 1.00976
Dipole moment mu (Debye): 1.4138
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1208.2941
Zero-point vibrational energy (Hartree): 0.147774
Internal energy at 0 K (Hartree): -431.427246
Internal energy at 298.15 K (Hartree): -431.417954
Enthalpy at 298.15 K (Hartree): -431.417009
Free energy at 298.15 K (Hartree): -431.462099
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1643.067055564
Atomization energy at 298.15 K (kcal/mol): -1653.232701364
Atomization enthalpy at 298.15 K (kcal/mol): -1663.307985868
Atomization free energy at 298.15 K (kcal/mol): -1521.083698527