Molecule SMILES: CC1C(O)C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.28824, 1.80986, 1.38958
Dipole moment mu (Debye): 4.1011
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 996.3298
Zero-point vibrational energy (Hartree): 0.147242
Internal energy at 0 K (Hartree): -439.074013
Internal energy at 298.15 K (Hartree): -439.06567
Enthalpy at 298.15 K (Hartree): -439.064726
Free energy at 298.15 K (Hartree): -439.106898
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1743.1603886451
Atomization energy at 298.15 K (kcal/mol): -1753.9227955041
Atomization enthalpy at 298.15 K (kcal/mol): -1763.998707517
Atomization free energy at 298.15 K (kcal/mol): -1620.662474228