Molecule SMILES: C1CC12C(=O)C(=O)CN2
Rotational constants A, B, C (GHz): 2.89969, 1.53492, 1.11562
Dipole moment mu (Debye): 3.8672
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1283
Electronic spatial extent r2 (Bohr^2): 1063.9288
Zero-point vibrational energy (Hartree): 0.124354
Internal energy at 0 K (Hartree): -437.892182
Internal energy at 298.15 K (Hartree): -437.884287
Enthalpy at 298.15 K (Hartree): -437.883343
Free energy at 298.15 K (Hartree): -437.924935
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1629.40241958
Atomization energy at 298.15 K (kcal/mol): -1638.668844983
Atomization enthalpy at 298.15 K (kcal/mol): -1647.558764986
Atomization free energy at 298.15 K (kcal/mol): -1520.1926357471