Molecule SMILES: COc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.71326, 1.24499, 1.06112
Dipole moment mu (Debye): 1.8206
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1085.4893
Zero-point vibrational energy (Hartree): 0.131327
Internal energy at 0 K (Hartree): -379.93611
Internal energy at 298.15 K (Hartree): -379.92791
Enthalpy at 298.15 K (Hartree): -379.926966
Free energy at 298.15 K (Hartree): -379.968524
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1548.544747385
Atomization energy at 298.15 K (kcal/mol): -1557.6191550341
Atomization enthalpy at 298.15 K (kcal/mol): -1566.509702546
Atomization free energy at 298.15 K (kcal/mol): -1441.5117922731