Molecule SMILES: Cc1[nH]nc(n1)N(C)C
Rotational constants A, B, C (GHz): 3.94443, 1.10398, 0.88035
Dipole moment mu (Debye): 1.9097
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1343.2911
Zero-point vibrational energy (Hartree): 0.15979
Internal energy at 0 K (Hartree): -415.420589
Internal energy at 298.15 K (Hartree): -415.410847
Enthalpy at 298.15 K (Hartree): -415.409903
Free energy at 298.15 K (Hartree): -415.456047
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1787.493899495
Atomization energy at 298.15 K (kcal/mol): -1798.266346498
Atomization enthalpy at 298.15 K (kcal/mol): -1808.935254516
Atomization free energy at 298.15 K (kcal/mol): -1659.512811436