Molecule SMILES: CN(C)c1ncc(o1)N
Rotational constants A, B, C (GHz): 3.8344, 1.13364, 0.89174
Dipole moment mu (Debye): 2.8909
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1300.2935
Zero-point vibrational energy (Hartree): 0.14793
Internal energy at 0 K (Hartree): -435.290099
Internal energy at 298.15 K (Hartree): -435.28069
Enthalpy at 298.15 K (Hartree): -435.279745
Free energy at 298.15 K (Hartree): -435.324504
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1717.88118858
Atomization energy at 298.15 K (kcal/mol): -1727.974043336
Atomization enthalpy at 298.15 K (kcal/mol): -1738.04932784
Atomization free energy at 298.15 K (kcal/mol): -1595.976897677