Molecule SMILES: C(C1CO1)N1C=NC=N1
Rotational constants A, B, C (GHz): 5.22, 0.98902, 0.87817
Dipole moment mu (Debye): 4.0045
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1276.788
Zero-point vibrational energy (Hartree): 0.126449
Internal energy at 0 K (Hartree): -434.060382
Internal energy at 298.15 K (Hartree): -434.052738
Enthalpy at 298.15 K (Hartree): -434.051794
Free energy at 298.15 K (Hartree): -434.094772
Heat capacity at 298.15 K (cal/mol K): 27.056
Atomization energy at 0 K (kcal/mol): -1574.074323541
Atomization energy at 298.15 K (kcal/mol): -1583.497626194
Atomization enthalpy at 298.15 K (kcal/mol): -1592.387546197
Atomization free energy at 298.15 K (kcal/mol): -1465.531581775