Molecule SMILES: Cc1cc(on1)N
Rotational constants A, B, C (GHz): 7.7438, 2.01847, 1.61953
Dipole moment mu (Debye): 3.6044
Isotropic polarizability alpha (Bohr^3): 56.97
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 738.1728
Zero-point vibrational energy (Hartree): 0.102364
Internal energy at 0 K (Hartree): -340.641866
Internal energy at 298.15 K (Hartree): -340.635241
Enthalpy at 298.15 K (Hartree): -340.634297
Free energy at 298.15 K (Hartree): -340.67209
Heat capacity at 298.15 K (cal/mol K): 24.35
Atomization energy at 0 K (kcal/mol): -1268.094660051
Atomization energy at 298.15 K (kcal/mol): -1275.491108634
Atomization enthalpy at 298.15 K (kcal/mol): -1282.60329564
Atomization free energy at 298.15 K (kcal/mol): -1182.185540406