Molecule SMILES: Cc1ccccc1N
Rotational constants A, B, C (GHz): 3.23593, 2.19067, 1.31873
Dipole moment mu (Debye): 1.6624
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 919.4567
Zero-point vibrational energy (Hartree): 0.14457
Internal energy at 0 K (Hartree): -326.802543
Internal energy at 298.15 K (Hartree): -326.795242
Enthalpy at 298.15 K (Hartree): -326.794297
Free energy at 298.15 K (Hartree): -326.833506
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1750.0102768891
Atomization energy at 298.15 K (kcal/mol): -1760.538622891
Atomization enthalpy at 298.15 K (kcal/mol): -1770.021538899
Atomization free energy at 298.15 K (kcal/mol): -1635.9454559231