Molecule SMILES: CC1C(O)C1CN1CC1
Rotational constants A, B, C (GHz): 3.10685, 1.00632, 0.90862
Dipole moment mu (Debye): 2.0527
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1399.7359
Zero-point vibrational energy (Hartree): 0.193281
Internal energy at 0 K (Hartree): -404.294355
Internal energy at 298.15 K (Hartree): -404.284544
Enthalpy at 298.15 K (Hartree): -404.2836
Free energy at 298.15 K (Hartree): -404.329344
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -2017.4175896581
Atomization energy at 298.15 K (kcal/mol): -2030.81365179
Atomization enthalpy at 298.15 K (kcal/mol): -2043.261547823
Atomization free energy at 298.15 K (kcal/mol): -1869.754054305