Molecule SMILES: Cc1ccc(cc1C)N
Rotational constants A, B, C (GHz): 2.97542, 1.29881, 0.91516
Dipole moment mu (Debye): 1.3335
Isotropic polarizability alpha (Bohr^3): 92.63
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1297.9813
Zero-point vibrational energy (Hartree): 0.171994
Internal energy at 0 K (Hartree): -366.095006
Internal energy at 298.15 K (Hartree): -366.085993
Enthalpy at 298.15 K (Hartree): -366.085049
Free energy at 298.15 K (Hartree): -366.128079
Heat capacity at 298.15 K (cal/mol K): 35.023
Atomization energy at 0 K (kcal/mol): -2029.3427706941
Atomization energy at 298.15 K (kcal/mol): -2041.463107029
Atomization enthalpy at 298.15 K (kcal/mol): -2052.725011052
Atomization free energy at 298.15 K (kcal/mol): -1894.1039135411