Molecule SMILES: Cc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 6.91133, 1.95756, 1.54351
Dipole moment mu (Debye): 1.7982
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 789.8474
Zero-point vibrational energy (Hartree): 0.126359
Internal energy at 0 K (Hartree): -304.734226
Internal energy at 298.15 K (Hartree): -304.726872
Enthalpy at 298.15 K (Hartree): -304.725928
Free energy at 298.15 K (Hartree): -304.765329
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1462.38462414
Atomization energy at 298.15 K (kcal/mol): -1471.1013516591
Atomization enthalpy at 298.15 K (kcal/mol): -1479.399530675
Atomization free energy at 298.15 K (kcal/mol): -1363.9121468061