Molecule SMILES: CN=c1ncnno1
Rotational constants A, B, C (GHz): 5.31939, 1.71905, 1.32565
Dipole moment mu (Debye): 0.7728
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.1198
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 859.8144
Zero-point vibrational energy (Hartree): 0.082193
Internal energy at 0 K (Hartree): -410.774989
Internal energy at 298.15 K (Hartree): -410.767817
Enthalpy at 298.15 K (Hartree): -410.766873
Free energy at 298.15 K (Hartree): -410.807161
Heat capacity at 298.15 K (cal/mol K): 24.691
Atomization energy at 0 K (kcal/mol): -1150.574147022
Atomization energy at 298.15 K (kcal/mol): -1156.738167929
Atomization enthalpy at 298.15 K (kcal/mol): -1163.256731421
Atomization free energy at 298.15 K (kcal/mol): -1069.515044438