Molecule SMILES: CC1CC2=COC(=O)N12
Rotational constants A, B, C (GHz): 2.83825, 1.61668, 1.08418
Dipole moment mu (Debye): 5.4631
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1078.3426
Zero-point vibrational energy (Hartree): 0.125037
Internal energy at 0 K (Hartree): -437.906532
Internal energy at 298.15 K (Hartree): -437.898879
Enthalpy at 298.15 K (Hartree): -437.897935
Free energy at 298.15 K (Hartree): -437.93911
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1638.4071737301
Atomization energy at 298.15 K (kcal/mol): -1647.8254563111
Atomization enthalpy at 298.15 K (kcal/mol): -1656.7153763141
Atomization free energy at 298.15 K (kcal/mol): -1529.0875758221