Molecule SMILES: CNc1c(ocn1)NC
Rotational constants A, B, C (GHz): 2.38427, 1.38449, 0.94565
Dipole moment mu (Debye): 1.7892
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1267.7726
Zero-point vibrational energy (Hartree): 0.148715
Internal energy at 0 K (Hartree): -435.277759
Internal energy at 298.15 K (Hartree): -435.26857
Enthalpy at 298.15 K (Hartree): -435.267626
Free energy at 298.15 K (Hartree): -435.312474
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1710.13772752
Atomization energy at 298.15 K (kcal/mol): -1720.368634256
Atomization enthalpy at 298.15 K (kcal/mol): -1730.444546269
Atomization free energy at 298.15 K (kcal/mol): -1588.427964407