Molecule SMILES: Cc1cc(no1)N
Rotational constants A, B, C (GHz): 7.70021, 2.01856, 1.61857
Dipole moment mu (Debye): 3.1721
Isotropic polarizability alpha (Bohr^3): 56.75
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 738.6505
Zero-point vibrational energy (Hartree): 0.102564
Internal energy at 0 K (Hartree): -340.641282
Internal energy at 298.15 K (Hartree): -340.63467
Enthalpy at 298.15 K (Hartree): -340.633726
Free energy at 298.15 K (Hartree): -340.671701
Heat capacity at 298.15 K (cal/mol K): 24.08
Atomization energy at 0 K (kcal/mol): -1267.728194795
Atomization energy at 298.15 K (kcal/mol): -1275.1328009951
Atomization enthalpy at 298.15 K (kcal/mol): -1282.244988001
Atomization free energy at 298.15 K (kcal/mol): -1181.941439405