Molecule SMILES: CCc1cccn1C
Rotational constants A, B, C (GHz): 3.22115, 1.8267, 1.28428
Dipole moment mu (Debye): 2.0015
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1001.2727
Zero-point vibrational energy (Hartree): 0.166274
Internal energy at 0 K (Hartree): -327.969196
Internal energy at 298.15 K (Hartree): -327.960695
Enthalpy at 298.15 K (Hartree): -327.959751
Free energy at 298.15 K (Hartree): -328.00291
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1854.2439143521
Atomization energy at 298.15 K (kcal/mol): -1865.7963550421
Atomization enthalpy at 298.15 K (kcal/mol): -1876.465890569
Atomization free energy at 298.15 K (kcal/mol): -1728.534408873