Molecule SMILES: Cc1ccc(nn1)C
Rotational constants A, B, C (GHz): 5.61394, 1.52796, 1.21923
Dipole moment mu (Debye): 3.7167
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 992.4055
Zero-point vibrational energy (Hartree): 0.130589
Internal energy at 0 K (Hartree): -342.821975
Internal energy at 298.15 K (Hartree): -342.814246
Enthalpy at 298.15 K (Hartree): -342.813302
Free energy at 298.15 K (Hartree): -342.854455
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1613.599860433
Atomization energy at 298.15 K (kcal/mol): -1622.97045233
Atomization enthalpy at 298.15 K (kcal/mol): -1631.860999842
Atomization free energy at 298.15 K (kcal/mol): -1506.864344587