Molecule SMILES: CC1=NOC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.7722, 0.98971, 0.90418
Dipole moment mu (Debye): 1.0788
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1287.1421
Zero-point vibrational energy (Hartree): 0.125383
Internal energy at 0 K (Hartree): -434.052574
Internal energy at 298.15 K (Hartree): -434.044626
Enthalpy at 298.15 K (Hartree): -434.043682
Free energy at 298.15 K (Hartree): -434.085723
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1569.174733269
Atomization energy at 298.15 K (kcal/mol): -1578.407273186
Atomization enthalpy at 298.15 K (kcal/mol): -1587.297193189
Atomization free energy at 298.15 K (kcal/mol): -1459.853252834