Molecule SMILES: COc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.32763, 1.88561, 1.22067
Dipole moment mu (Debye): 0.2293
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 964.0583
Zero-point vibrational energy (Hartree): 0.131622
Internal energy at 0 K (Hartree): -379.934642
Internal energy at 298.15 K (Hartree): -379.926472
Enthalpy at 298.15 K (Hartree): -379.925527
Free energy at 298.15 K (Hartree): -379.967377
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1547.623564173
Atomization energy at 298.15 K (kcal/mol): -1556.716797092
Atomization enthalpy at 298.15 K (kcal/mol): -1565.606717095
Atomization free energy at 298.15 K (kcal/mol): -1440.79203945