Molecule SMILES: CC(O)C1=CCC(=O)N1
Rotational constants A, B, C (GHz): 3.27758, 1.02103, 0.92401
Dipole moment mu (Debye): 2.4826
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1316.4108
Zero-point vibrational energy (Hartree): 0.146513
Internal energy at 0 K (Hartree): -439.132331
Internal energy at 298.15 K (Hartree): -439.123043
Enthalpy at 298.15 K (Hartree): -439.122098
Free energy at 298.15 K (Hartree): -439.166708
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1779.7554585071
Atomization energy at 298.15 K (kcal/mol): -1789.9248693611
Atomization enthalpy at 298.15 K (kcal/mol): -1800.000153865
Atomization free energy at 298.15 K (kcal/mol): -1658.1937875181