Molecule SMILES: CCc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 5.65542, 1.22177, 1.09365
Dipole moment mu (Debye): 2.1794
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1113.231
Zero-point vibrational energy (Hartree): 0.144185
Internal energy at 0 K (Hartree): -360.073372
Internal energy at 298.15 K (Hartree): -360.065187
Enthalpy at 298.15 K (Hartree): -360.064243
Free energy at 298.15 K (Hartree): -360.106384
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1622.4069492481
Atomization energy at 298.15 K (kcal/mol): -1632.379322276
Atomization enthalpy at 298.15 K (kcal/mol): -1641.862865793
Atomization free energy at 298.15 K (kcal/mol): -1509.0116803851