Molecule SMILES: Cc1ccn(c1C)C
Rotational constants A, B, C (GHz): 3.26166, 1.95792, 1.2521
Dipole moment mu (Debye): 1.8963
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1001.5012
Zero-point vibrational energy (Hartree): 0.165026
Internal energy at 0 K (Hartree): -327.97487
Internal energy at 298.15 K (Hartree): -327.965809
Enthalpy at 298.15 K (Hartree): -327.964864
Free energy at 298.15 K (Hartree): -328.009102
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1857.804400418
Atomization energy at 298.15 K (kcal/mol): -1869.005436068
Atomization enthalpy at 298.15 K (kcal/mol): -1879.674344086
Atomization free energy at 298.15 K (kcal/mol): -1732.419944601