Molecule SMILES: c1cc([nH]c1)NCCO
Rotational constants A, B, C (GHz): 5.47268, 0.7419, 0.69644
Dipole moment mu (Debye): 1.8801
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1618.9292
Zero-point vibrational energy (Hartree): 0.161115
Internal energy at 0 K (Hartree): -419.22293
Internal energy at 298.15 K (Hartree): -419.21385
Enthalpy at 298.15 K (Hartree): -419.212905
Free energy at 298.15 K (Hartree): -419.258346
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1824.3362079031
Atomization energy at 298.15 K (kcal/mol): -1835.524693373
Atomization enthalpy at 298.15 K (kcal/mol): -1846.192973882
Atomization free energy at 298.15 K (kcal/mol): -1696.688954632