Molecule SMILES: Cn1cc(nc1)N(C)C
Rotational constants A, B, C (GHz): 3.97131, 1.06696, 0.86262
Dipole moment mu (Debye): 2.9992
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1379.7815
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -399.356461
Internal energy at 298.15 K (Hartree): -399.346849
Enthalpy at 298.15 K (Hartree): -399.345905
Free energy at 298.15 K (Hartree): -399.391076
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1895.857173687
Atomization energy at 298.15 K (kcal/mol): -1907.6003771131
Atomization enthalpy at 298.15 K (kcal/mol): -1918.862281136
Atomization free energy at 298.15 K (kcal/mol): -1760.969721574