Molecule SMILES: COC=Nc1ncno1
Rotational constants A, B, C (GHz): 7.32593, 0.77269, 0.70211
Dipole moment mu (Debye): 5.5832
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1519.4264
Zero-point vibrational energy (Hartree): 0.100811
Internal energy at 0 K (Hartree): -470.00023
Internal energy at 298.15 K (Hartree): -469.991862
Enthalpy at 298.15 K (Hartree): -469.990917
Free energy at 298.15 K (Hartree): -470.036633
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1399.995169324
Atomization energy at 298.15 K (kcal/mol): -1407.186422464
Atomization enthalpy at 298.15 K (kcal/mol): -1414.889722948
Atomization free energy at 298.15 K (kcal/mol): -1305.830541275