Molecule SMILES: CC(=O)c1ccoc1N
Rotational constants A, B, C (GHz): 2.80683, 1.50673, 0.98703
Dipole moment mu (Debye): 2.0442
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1142.2092
Zero-point vibrational energy (Hartree): 0.124027
Internal energy at 0 K (Hartree): -437.949997
Internal energy at 298.15 K (Hartree): -437.941556
Enthalpy at 298.15 K (Hartree): -437.940611
Free energy at 298.15 K (Hartree): -437.983062
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1665.681852415
Atomization energy at 298.15 K (kcal/mol): -1674.605657904
Atomization enthalpy at 298.15 K (kcal/mol): -1683.494950398
Atomization free energy at 298.15 K (kcal/mol): -1556.6678513901