Molecule SMILES: CC1C(CO)C1N1CC1
Rotational constants A, B, C (GHz): 2.6342, 1.07234, 0.89722
Dipole moment mu (Debye): 2.3718
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1395.926
Zero-point vibrational energy (Hartree): 0.193241
Internal energy at 0 K (Hartree): -404.293287
Internal energy at 298.15 K (Hartree): -404.28334
Enthalpy at 298.15 K (Hartree): -404.282396
Free energy at 298.15 K (Hartree): -404.328541
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -2016.7474100461
Atomization energy at 298.15 K (kcal/mol): -2030.058130954
Atomization enthalpy at 298.15 K (kcal/mol): -2042.506026987
Atomization free energy at 298.15 K (kcal/mol): -1869.250164578