Molecule SMILES: Cn1ncc(=NO)cn1
Rotational constants A, B, C (GHz): 5.05148, 1.05832, 0.88013
Dipole moment mu (Debye): 1.0444
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1252.7799
Zero-point vibrational energy (Hartree): 0.112886
Internal energy at 0 K (Hartree): -450.058739
Internal energy at 298.15 K (Hartree): -450.050457
Enthalpy at 298.15 K (Hartree): -450.049513
Free energy at 298.15 K (Hartree): -450.092107
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1424.43915491
Atomization energy at 298.15 K (kcal/mol): -1432.572926568
Atomization enthalpy at 298.15 K (kcal/mol): -1440.869850566
Atomization free energy at 298.15 K (kcal/mol): -1321.632472913