Molecule SMILES: Cc1coc(=O)c(n1)C
Rotational constants A, B, C (GHz): 2.99895, 1.44056, 0.98491
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1167.8762
Zero-point vibrational energy (Hartree): 0.12335
Internal energy at 0 K (Hartree): -437.948657
Internal energy at 298.15 K (Hartree): -437.940283
Enthalpy at 298.15 K (Hartree): -437.939339
Free energy at 298.15 K (Hartree): -437.981666
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1664.8409903551
Atomization energy at 298.15 K (kcal/mol): -1673.806838947
Atomization enthalpy at 298.15 K (kcal/mol): -1682.69675895
Atomization free energy at 298.15 K (kcal/mol): -1555.791848826