Molecule SMILES: C(C1CO1)C1=NNC=N1
Rotational constants A, B, C (GHz): 5.13209, 0.91208, 0.86819
Dipole moment mu (Debye): 2.6022
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1327.9275
Zero-point vibrational energy (Hartree): 0.12631
Internal energy at 0 K (Hartree): -434.066216
Internal energy at 298.15 K (Hartree): -434.058456
Enthalpy at 298.15 K (Hartree): -434.057512
Free energy at 298.15 K (Hartree): -434.100896
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1577.735211047
Atomization energy at 298.15 K (kcal/mol): -1587.085722656
Atomization enthalpy at 298.15 K (kcal/mol): -1595.975642659
Atomization free energy at 298.15 K (kcal/mol): -1469.374446891