Molecule SMILES: CC1CN2C(CO)C12
Rotational constants A, B, C (GHz): 3.40645, 1.52528, 1.34157
Dipole moment mu (Debye): 2.1508
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1002.3623
Zero-point vibrational energy (Hartree): 0.165781
Internal energy at 0 K (Hartree): -365.004403
Internal energy at 298.15 K (Hartree): -364.996203
Enthalpy at 298.15 K (Hartree): -364.995259
Free energy at 298.15 K (Hartree): -365.037065
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1739.6607709521
Atomization energy at 298.15 K (kcal/mol): -1751.401464342
Atomization enthalpy at 298.15 K (kcal/mol): -1762.070999869
Atomization free energy at 298.15 K (kcal/mol): -1613.035102333