Molecule SMILES: COc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 5.00344, 1.38047, 1.09127
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.162
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1056.5594
Zero-point vibrational energy (Hartree): 0.131205
Internal energy at 0 K (Hartree): -379.93638
Internal energy at 298.15 K (Hartree): -379.928055
Enthalpy at 298.15 K (Hartree): -379.927111
Free energy at 298.15 K (Hartree): -379.968914
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1548.714174815
Atomization energy at 298.15 K (kcal/mol): -1557.710143839
Atomization enthalpy at 298.15 K (kcal/mol): -1566.600691351
Atomization free energy at 298.15 K (kcal/mol): -1441.756520783