Molecule SMILES: CC1(CO)CC2CN2C1
Rotational constants A, B, C (GHz): 3.18451, 1.16564, 1.13345
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1206.8671
Zero-point vibrational energy (Hartree): 0.194842
Internal energy at 0 K (Hartree): -404.325246
Internal energy at 298.15 K (Hartree): -404.316204
Enthalpy at 298.15 K (Hartree): -404.31526
Free energy at 298.15 K (Hartree): -404.358652
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -2036.8019701771
Atomization energy at 298.15 K (kcal/mol): -2050.6805867301
Atomization enthalpy at 298.15 K (kcal/mol): -2063.128482763
Atomization free energy at 298.15 K (kcal/mol): -1888.145088077