Molecule SMILES: CC(=O)C1CC2(CN2)C1
Rotational constants A, B, C (GHz): 4.37984, 0.89092, 0.84275
Dipole moment mu (Debye): 3.7767
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1433.8289
Zero-point vibrational energy (Hartree): 0.169855
Internal energy at 0 K (Hartree): -403.131618
Internal energy at 298.15 K (Hartree): -403.122427
Enthalpy at 298.15 K (Hartree): -403.121483
Free energy at 298.15 K (Hartree): -403.166999
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1915.6412774391
Atomization energy at 298.15 K (kcal/mol): -1927.6492896631
Atomization enthalpy at 298.15 K (kcal/mol): -1938.911193686
Atomization free energy at 298.15 K (kcal/mol): -1781.594687386