Molecule SMILES: CC1C(O)C2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.227, 1.65229, 1.09957
Dipole moment mu (Debye): 2.6028
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1124.9743
Zero-point vibrational energy (Hartree): 0.146238
Internal energy at 0 K (Hartree): -439.058151
Internal energy at 298.15 K (Hartree): -439.049027
Enthalpy at 298.15 K (Hartree): -439.048083
Free energy at 298.15 K (Hartree): -439.092585
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1733.2068408871
Atomization energy at 298.15 K (kcal/mol): -1743.479163217
Atomization enthalpy at 298.15 K (kcal/mol): -1753.55507523
Atomization free energy at 298.15 K (kcal/mol): -1611.680937911