Molecule SMILES: CN(C)c1nccnn1
Rotational constants A, B, C (GHz): 3.71081, 1.32324, 0.98752
Dipole moment mu (Debye): 2.4797
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1174.8089
Zero-point vibrational energy (Hartree): 0.136711
Internal energy at 0 K (Hartree): -414.20086
Internal energy at 298.15 K (Hartree): -414.192108
Enthalpy at 298.15 K (Hartree): -414.191164
Free energy at 298.15 K (Hartree): -414.235858
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1649.954594348
Atomization energy at 298.15 K (kcal/mol): -1659.5711697731
Atomization enthalpy at 298.15 K (kcal/mol): -1669.054085781
Atomization free energy at 298.15 K (kcal/mol): -1535.055813921