Molecule SMILES: CC12CN1CC2C=O
Rotational constants A, B, C (GHz): 3.03042, 1.91773, 1.58152
Dipole moment mu (Debye): 1.6201
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 880.207
Zero-point vibrational energy (Hartree): 0.141098
Internal energy at 0 K (Hartree): -363.82765
Internal energy at 298.15 K (Hartree): -363.819831
Enthalpy at 298.15 K (Hartree): -363.818886
Free energy at 298.15 K (Hartree): -363.859963
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1629.089292589
Atomization energy at 298.15 K (kcal/mol): -1639.2919614201
Atomization enthalpy at 298.15 K (kcal/mol): -1648.774877428
Atomization free energy at 298.15 K (kcal/mol): -1515.615585101