Molecule SMILES: CCc1c(nc(o1)C)N
Rotational constants A, B, C (GHz): 2.30615, 1.35693, 0.90669
Dipole moment mu (Debye): 1.4468
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1328.6675
Zero-point vibrational energy (Hartree): 0.158994
Internal energy at 0 K (Hartree): -419.260325
Internal energy at 298.15 K (Hartree): -419.250586
Enthalpy at 298.15 K (Hartree): -419.249641
Free energy at 298.15 K (Hartree): -419.295479
Heat capacity at 298.15 K (cal/mol K): 34.783
Atomization energy at 0 K (kcal/mol): -1847.801906958
Atomization energy at 298.15 K (kcal/mol): -1858.576863997
Atomization enthalpy at 298.15 K (kcal/mol): -1869.245144506
Atomization free energy at 298.15 K (kcal/mol): -1719.9902463291