Molecule SMILES: CC1(O)CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.76498, 1.29376, 1.16827
Dipole moment mu (Debye): 2.7614
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1141.0358
Zero-point vibrational energy (Hartree): 0.145375
Internal energy at 0 K (Hartree): -439.059374
Internal energy at 298.15 K (Hartree): -439.050156
Enthalpy at 298.15 K (Hartree): -439.049212
Free energy at 298.15 K (Hartree): -439.093723
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1733.9742843941
Atomization energy at 298.15 K (kcal/mol): -1744.187620878
Atomization enthalpy at 298.15 K (kcal/mol): -1754.263532891
Atomization free energy at 298.15 K (kcal/mol): -1612.395043153