Molecule SMILES: COc1cc(oc1)N
Rotational constants A, B, C (GHz): 6.97724, 1.26371, 1.0786
Dipole moment mu (Debye): 1.2038
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1056.9434
Zero-point vibrational energy (Hartree): 0.119022
Internal energy at 0 K (Hartree): -399.809082
Internal energy at 298.15 K (Hartree): -399.801289
Enthalpy at 298.15 K (Hartree): -399.800344
Free energy at 298.15 K (Hartree): -399.841018
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1481.104472628
Atomization energy at 298.15 K (kcal/mol): -1489.5457236961
Atomization enthalpy at 298.15 K (kcal/mol): -1497.842647694
Atomization free energy at 298.15 K (kcal/mol): -1380.509132347