Molecule SMILES: C(C1CN1)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.94818, 0.97615, 0.87797
Dipole moment mu (Debye): 1.5402
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1287.5988
Zero-point vibrational energy (Hartree): 0.126233
Internal energy at 0 K (Hartree): -434.037743
Internal energy at 298.15 K (Hartree): -434.030173
Enthalpy at 298.15 K (Hartree): -434.029229
Free energy at 298.15 K (Hartree): -434.071085
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1559.86814729
Atomization energy at 298.15 K (kcal/mol): -1569.337885609
Atomization enthalpy at 298.15 K (kcal/mol): -1578.227805612
Atomization free energy at 298.15 K (kcal/mol): -1450.667776092