Molecule SMILES: OC1CC2=CC(=O)NC12
Rotational constants A, B, C (GHz): 3.50181, 1.34757, 1.20079
Dipole moment mu (Debye): 5.5372
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1042.1278
Zero-point vibrational energy (Hartree): 0.125443
Internal energy at 0 K (Hartree): -437.892361
Internal energy at 298.15 K (Hartree): -437.884855
Enthalpy at 298.15 K (Hartree): -437.883911
Free energy at 298.15 K (Hartree): -437.924269
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1629.5147436911
Atomization energy at 298.15 K (kcal/mol): -1639.025270095
Atomization enthalpy at 298.15 K (kcal/mol): -1647.915190098
Atomization free energy at 298.15 K (kcal/mol): -1519.7747147531