Molecule SMILES: CC(=N)Nc1nnon1
Rotational constants A, B, C (GHz): 5.10793, 1.00142, 0.84167
Dipole moment mu (Debye): 3.3964
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1282.0931
Zero-point vibrational energy (Hartree): 0.10068
Internal energy at 0 K (Hartree): -466.138923
Internal energy at 298.15 K (Hartree): -466.130906
Enthalpy at 298.15 K (Hartree): -466.129962
Free energy at 298.15 K (Hartree): -466.172341
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1326.151165222
Atomization energy at 298.15 K (kcal/mol): -1333.562046512
Atomization enthalpy at 298.15 K (kcal/mol): -1341.265974505
Atomization free energy at 298.15 K (kcal/mol): -1229.753232642