Molecule SMILES: C1CN1c2c(onn2)N
Rotational constants A, B, C (GHz): 3.14874, 1.38514, 1.04022
Dipole moment mu (Debye): 3.9295
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1110.8077
Zero-point vibrational energy (Hartree): 0.112511
Internal energy at 0 K (Hartree): -450.070869
Internal energy at 298.15 K (Hartree): -450.06291
Enthalpy at 298.15 K (Hartree): -450.061966
Free energy at 298.15 K (Hartree): -450.103816
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1432.05083908
Atomization energy at 298.15 K (kcal/mol): -1440.387296145
Atomization enthalpy at 298.15 K (kcal/mol): -1448.684220143
Atomization free energy at 298.15 K (kcal/mol): -1328.979975794