Molecule SMILES: c1cc(n(c1)CC=O)O
Rotational constants A, B, C (GHz): 3.15438, 1.13871, 0.8962
Dipole moment mu (Debye): 2.5752
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1251.095
Zero-point vibrational energy (Hartree): 0.123139
Internal energy at 0 K (Hartree): -437.917507
Internal energy at 298.15 K (Hartree): -437.90874
Enthalpy at 298.15 K (Hartree): -437.907796
Free energy at 298.15 K (Hartree): -437.952342
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1645.294085005
Atomization energy at 298.15 K (kcal/mol): -1654.0133225601
Atomization enthalpy at 298.15 K (kcal/mol): -1662.903242563
Atomization free energy at 298.15 K (kcal/mol): -1537.39077491