Molecule SMILES: CCc1ccccc1N
Rotational constants A, B, C (GHz): 2.6327, 1.41441, 0.99271
Dipole moment mu (Debye): 1.6043
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1236.8734
Zero-point vibrational energy (Hartree): 0.173258
Internal energy at 0 K (Hartree): -366.089015
Internal energy at 298.15 K (Hartree): -366.080404
Enthalpy at 298.15 K (Hartree): -366.07946
Free energy at 298.15 K (Hartree): -366.121934
Heat capacity at 298.15 K (cal/mol K): 33.806
Atomization energy at 0 K (kcal/mol): -2025.5833642751
Atomization energy at 298.15 K (kcal/mol): -2037.9559592281
Atomization enthalpy at 298.15 K (kcal/mol): -2049.217863251
Atomization free energy at 298.15 K (kcal/mol): -1890.2478707361