Molecule SMILES: CNc1cnnoc1=O
Rotational constants A, B, C (GHz): 2.65843, 1.53243, 0.97808
Dipole moment mu (Debye): 6.4577
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1122.0754
Zero-point vibrational energy (Hartree): 0.099517
Internal energy at 0 K (Hartree): -469.994788
Internal energy at 298.15 K (Hartree): -469.986275
Enthalpy at 298.15 K (Hartree): -469.985331
Free energy at 298.15 K (Hartree): -470.028358
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1396.580265346
Atomization energy at 298.15 K (kcal/mol): -1403.680529681
Atomization enthalpy at 298.15 K (kcal/mol): -1411.384457674
Atomization free energy at 298.15 K (kcal/mol): -1300.6379043