Molecule SMILES: C1C(=O)C(=O)CC12CN2
Rotational constants A, B, C (GHz): 3.08966, 1.30592, 1.02294
Dipole moment mu (Debye): 3.8099
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1448
Electronic spatial extent r2 (Bohr^2): 1135.5563
Zero-point vibrational energy (Hartree): 0.123902
Internal energy at 0 K (Hartree): -437.891486
Internal energy at 298.15 K (Hartree): -437.883697
Enthalpy at 298.15 K (Hartree): -437.882753
Free energy at 298.15 K (Hartree): -437.92425
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1628.965673316
Atomization energy at 298.15 K (kcal/mol): -1638.298614673
Atomization enthalpy at 298.15 K (kcal/mol): -1647.188534676
Atomization free energy at 298.15 K (kcal/mol): -1519.762792082