Molecule SMILES: Cc1ccccn1
Rotational constants A, B, C (GHz): 5.72552, 2.6336, 1.82416
Dipole moment mu (Debye): 1.7418
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 683.4613
Zero-point vibrational energy (Hartree): 0.115841
Internal energy at 0 K (Hartree): -287.508781
Internal energy at 298.15 K (Hartree): -287.502724
Enthalpy at 298.15 K (Hartree): -287.50178
Free energy at 298.15 K (Hartree): -287.539114
Heat capacity at 298.15 K (cal/mol K): 22.248
Atomization energy at 0 K (kcal/mol): -1469.862648893
Atomization energy at 298.15 K (kcal/mol): -1478.50533035
Atomization enthalpy at 298.15 K (kcal/mol): -1486.210513361
Atomization free energy at 298.15 K (kcal/mol): -1377.900577434