Molecule SMILES: NC1=CN2CC(O)C2=N1
Rotational constants A, B, C (GHz): 4.63128, 1.12991, 0.9486
Dipole moment mu (Debye): 3.0197
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1197.3461
Zero-point vibrational energy (Hartree): 0.126279
Internal energy at 0 K (Hartree): -434.05811
Internal energy at 298.15 K (Hartree): -434.050168
Enthalpy at 298.15 K (Hartree): -434.049223
Free energy at 298.15 K (Hartree): -434.090574
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1572.648623093
Atomization energy at 298.15 K (kcal/mol): -1581.884928064
Atomization enthalpy at 298.15 K (kcal/mol): -1590.774220558
Atomization free energy at 298.15 K (kcal/mol): -1462.897298993