Molecule SMILES: CC1=C(C)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.26476, 1.83684, 1.02699
Dipole moment mu (Debye): 1.7503
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1144.1036
Zero-point vibrational energy (Hartree): 0.148752
Internal energy at 0 K (Hartree): -398.157924
Internal energy at 298.15 K (Hartree): -398.149157
Enthalpy at 298.15 K (Hartree): -398.148213
Free energy at 298.15 K (Hartree): -398.191555
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -1771.616039268
Atomization energy at 298.15 K (kcal/mol): -1782.1123823111
Atomization enthalpy at 298.15 K (kcal/mol): -1792.188294324
Atomization free energy at 298.15 K (kcal/mol): -1649.4820800711