Molecule SMILES: CNc1cnoc1N
Rotational constants A, B, C (GHz): 3.34941, 1.83514, 1.25366
Dipole moment mu (Debye): 3.7021
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 944.1733
Zero-point vibrational energy (Hartree): 0.119915
Internal energy at 0 K (Hartree): -395.960078
Internal energy at 298.15 K (Hartree): -395.95233
Enthalpy at 298.15 K (Hartree): -395.951386
Free energy at 298.15 K (Hartree): -395.992439
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1414.980711753
Atomization energy at 298.15 K (kcal/mol): -1423.449573217
Atomization enthalpy at 298.15 K (kcal/mol): -1431.747124724
Atomization free energy at 298.15 K (kcal/mol): -1314.291872631