Molecule SMILES: COc1nccc(n1)N
Rotational constants A, B, C (GHz): 3.81621, 1.23302, 0.93778
Dipole moment mu (Debye): 2.4838
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1209.3837
Zero-point vibrational energy (Hartree): 0.126556
Internal energy at 0 K (Hartree): -434.137611
Internal energy at 298.15 K (Hartree): -434.129584
Enthalpy at 298.15 K (Hartree): -434.12864
Free energy at 298.15 K (Hartree): -434.170085
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1622.536216102
Atomization energy at 298.15 K (kcal/mol): -1631.7191828081
Atomization enthalpy at 298.15 K (kcal/mol): -1640.609102811
Atomization free energy at 298.15 K (kcal/mol): -1512.791167092