Molecule SMILES: CN1N=NN(C)C1=N
Rotational constants A, B, C (GHz): 3.72273, 2.09622, 1.36415
Dipole moment mu (Debye): 1.4062
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 878.1571
Zero-point vibrational energy (Hartree): 0.119045
Internal energy at 0 K (Hartree): -392.135728
Internal energy at 298.15 K (Hartree): -392.127485
Enthalpy at 298.15 K (Hartree): -392.12654
Free energy at 298.15 K (Hartree): -392.16925
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1364.327557764
Atomization energy at 298.15 K (kcal/mol): -1372.485174764
Atomization enthalpy at 298.15 K (kcal/mol): -1380.782098762
Atomization free energy at 298.15 K (kcal/mol): -1264.007066425