Molecule SMILES: Cc1cc(n(c1)C)N
Rotational constants A, B, C (GHz): 3.87323, 1.63812, 1.17311
Dipole moment mu (Debye): 1.6297
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1040.3809
Zero-point vibrational energy (Hartree): 0.154315
Internal energy at 0 K (Hartree): -344.021154
Internal energy at 298.15 K (Hartree): -344.012357
Enthalpy at 298.15 K (Hartree): -344.011412
Free energy at 298.15 K (Hartree): -344.054271
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1738.24385563
Atomization energy at 298.15 K (kcal/mol): -1748.7213734031
Atomization enthalpy at 298.15 K (kcal/mol): -1758.797285416
Atomization free energy at 298.15 K (kcal/mol): -1618.5371012451