Molecule SMILES: CC12CN1C(=O)C(=O)C2
Rotational constants A, B, C (GHz): 2.83018, 1.53562, 1.15208
Dipole moment mu (Debye): 5.2374
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1059.6618
Zero-point vibrational energy (Hartree): 0.123209
Internal energy at 0 K (Hartree): -437.904559
Internal energy at 298.15 K (Hartree): -437.896565
Enthalpy at 298.15 K (Hartree): -437.895621
Free energy at 298.15 K (Hartree): -437.937305
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1637.1690984731
Atomization energy at 298.15 K (kcal/mol): -1646.3734004851
Atomization enthalpy at 298.15 K (kcal/mol): -1655.263320488
Atomization free energy at 298.15 K (kcal/mol): -1527.954922077