Molecule SMILES: CC1CN1C1=NOC=N1
Rotational constants A, B, C (GHz): 3.79873, 1.26422, 1.06812
Dipole moment mu (Debye): 2.0949
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1119.1838
Zero-point vibrational energy (Hartree): 0.125222
Internal energy at 0 K (Hartree): -434.039436
Internal energy at 298.15 K (Hartree): -434.03176
Enthalpy at 298.15 K (Hartree): -434.030816
Free energy at 298.15 K (Hartree): -434.072214
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1560.930520027
Atomization energy at 298.15 K (kcal/mol): -1570.3337423921
Atomization enthalpy at 298.15 K (kcal/mol): -1579.223662395
Atomization free energy at 298.15 K (kcal/mol): -1451.376233753