Molecule SMILES: COc1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.37173, 1.16112, 0.87174
Dipole moment mu (Debye): 1.1478
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.1664
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1275.511
Zero-point vibrational energy (Hartree): 0.124302
Internal energy at 0 K (Hartree): -471.224519
Internal energy at 298.15 K (Hartree): -471.215145
Enthalpy at 298.15 K (Hartree): -471.214201
Free energy at 298.15 K (Hartree): -471.258565
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -1540.395915511
Atomization energy at 298.15 K (kcal/mol): -1548.7330000851
Atomization enthalpy at 298.15 K (kcal/mol): -1557.622920088
Atomization free energy at 298.15 K (kcal/mol): -1431.381286977