Molecule SMILES: OCC1=CC(=N)N=CN1
Rotational constants A, B, C (GHz): 3.80267, 1.1195, 0.89092
Dipole moment mu (Debye): 5.0546
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1248.7237
Zero-point vibrational energy (Hartree): 0.127051
Internal energy at 0 K (Hartree): -434.099615
Internal energy at 298.15 K (Hartree): -434.09167
Enthalpy at 298.15 K (Hartree): -434.090726
Free energy at 298.15 K (Hartree): -434.132502
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1598.693384138
Atomization energy at 298.15 K (kcal/mol): -1607.927806582
Atomization enthalpy at 298.15 K (kcal/mol): -1616.817726585
Atomization free energy at 298.15 K (kcal/mol): -1489.207496345