Molecule SMILES: CC1C(CO)C2CN12
Rotational constants A, B, C (GHz): 3.31987, 1.71883, 1.37155
Dipole moment mu (Debye): 2.5581
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 957.7297
Zero-point vibrational energy (Hartree): 0.165609
Internal energy at 0 K (Hartree): -365.007524
Internal energy at 298.15 K (Hartree): -364.999347
Enthalpy at 298.15 K (Hartree): -364.998403
Free energy at 298.15 K (Hartree): -365.03988
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1741.619226541
Atomization energy at 298.15 K (kcal/mol): -1753.3743526381
Atomization enthalpy at 298.15 K (kcal/mol): -1764.043888165
Atomization free energy at 298.15 K (kcal/mol): -1614.801540168