Molecule SMILES: COc1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.34504, 1.19992, 0.89241
Dipole moment mu (Debye): 1.5152
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1242.2696
Zero-point vibrational energy (Hartree): 0.112552
Internal energy at 0 K (Hartree): -491.103176
Internal energy at 298.15 K (Hartree): -491.094467
Enthalpy at 298.15 K (Hartree): -491.093523
Free energy at 298.15 K (Hartree): -491.1365
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1476.5230294191
Atomization energy at 298.15 K (kcal/mol): -1484.388854734
Atomization enthalpy at 298.15 K (kcal/mol): -1492.685778732
Atomization free energy at 298.15 K (kcal/mol): -1373.79290352