Molecule SMILES: C1CC(O1)C1=NNC=N1
Rotational constants A, B, C (GHz): 4.84411, 1.08183, 1.0101
Dipole moment mu (Debye): 3.3054
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1181.0106
Zero-point vibrational energy (Hartree): 0.127421
Internal energy at 0 K (Hartree): -434.066486
Internal energy at 298.15 K (Hartree): -434.05908
Enthalpy at 298.15 K (Hartree): -434.058136
Free energy at 298.15 K (Hartree): -434.099974
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1577.904638477
Atomization energy at 298.15 K (kcal/mol): -1587.477288272
Atomization enthalpy at 298.15 K (kcal/mol): -1596.367208275
Atomization free energy at 298.15 K (kcal/mol): -1468.795883593