Molecule SMILES: CNc1cnno1
Rotational constants A, B, C (GHz): 8.12202, 2.03395, 1.64716
Dipole moment mu (Debye): 5.3308
Isotropic polarizability alpha (Bohr^3): 54.6
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 709.3096
Zero-point vibrational energy (Hartree): 0.089811
Internal energy at 0 K (Hartree): -356.669324
Internal energy at 298.15 K (Hartree): -356.662567
Enthalpy at 298.15 K (Hartree): -356.661623
Free energy at 298.15 K (Hartree): -356.700111
Heat capacity at 298.15 K (cal/mol K): 23.263
Atomization energy at 0 K (kcal/mol): -1136.720630829
Atomization energy at 298.15 K (kcal/mol): -1143.145067971
Atomization enthalpy at 298.15 K (kcal/mol): -1149.664258972
Atomization free energy at 298.15 K (kcal/mol): -1057.542172718