Molecule SMILES: CN(C)c1c(nco1)N
Rotational constants A, B, C (GHz): 2.6315, 1.36439, 1.09557
Dipole moment mu (Debye): 2.098
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1170.9181
Zero-point vibrational energy (Hartree): 0.148046
Internal energy at 0 K (Hartree): -435.28178
Internal energy at 298.15 K (Hartree): -435.27264
Enthalpy at 298.15 K (Hartree): -435.271696
Free energy at 298.15 K (Hartree): -435.315853
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1712.660941209
Atomization energy at 298.15 K (kcal/mol): -1722.9225958861
Atomization enthalpy at 298.15 K (kcal/mol): -1732.998507899
Atomization free energy at 298.15 K (kcal/mol): -1590.548317318