Molecule SMILES: CN1C2CC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.29806, 1.26821, 1.02389
Dipole moment mu (Debye): 3.5337
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1151.6162
Zero-point vibrational energy (Hartree): 0.122814
Internal energy at 0 K (Hartree): -437.886201
Internal energy at 298.15 K (Hartree): -437.877568
Enthalpy at 298.15 K (Hartree): -437.876624
Free energy at 298.15 K (Hartree): -437.919853
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1625.6492882511
Atomization energy at 298.15 K (kcal/mol): -1634.4526120121
Atomization enthalpy at 298.15 K (kcal/mol): -1643.342532015
Atomization free energy at 298.15 K (kcal/mol): -1517.003635009