Molecule SMILES: COc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 6.35795, 1.27889, 1.07745
Dipole moment mu (Debye): 0.409
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1075.5384
Zero-point vibrational energy (Hartree): 0.13132
Internal energy at 0 K (Hartree): -379.938574
Internal energy at 298.15 K (Hartree): -379.93029
Enthalpy at 298.15 K (Hartree): -379.929346
Free energy at 298.15 K (Hartree): -379.971555
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1550.0909295611
Atomization energy at 298.15 K (kcal/mol): -1559.1126264541
Atomization enthalpy at 298.15 K (kcal/mol): -1568.003173966
Atomization free energy at 298.15 K (kcal/mol): -1443.413772052