Molecule SMILES: CC(=O)Nc1ccoc1
Rotational constants A, B, C (GHz): 5.0119, 0.9717, 0.81803
Dipole moment mu (Debye): 3.9459
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1348.0099
Zero-point vibrational energy (Hartree): 0.124457
Internal energy at 0 K (Hartree): -437.946176
Internal energy at 298.15 K (Hartree): -437.937681
Enthalpy at 298.15 K (Hartree): -437.936737
Free energy at 298.15 K (Hartree): -437.981683
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1663.284140526
Atomization energy at 298.15 K (kcal/mol): -1672.174060529
Atomization enthalpy at 298.15 K (kcal/mol): -1681.063980532
Atomization free energy at 298.15 K (kcal/mol): -1555.802516479