Molecule SMILES: CN1CC1(CO)C1CC1
Rotational constants A, B, C (GHz): 2.43903, 1.22503, 1.03108
Dipole moment mu (Debye): 1.4329
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1291.6726
Zero-point vibrational energy (Hartree): 0.19336
Internal energy at 0 K (Hartree): -404.290507
Internal energy at 298.15 K (Hartree): -404.280842
Enthalpy at 298.15 K (Hartree): -404.279897
Free energy at 298.15 K (Hartree): -404.324716
Heat capacity at 298.15 K (cal/mol K): 36.916
Atomization energy at 0 K (kcal/mol): -2015.002935026
Atomization energy at 298.15 K (kcal/mol): -2028.4906134721
Atomization enthalpy at 298.15 K (kcal/mol): -2040.937881996
Atomization free energy at 298.15 K (kcal/mol): -1866.849942653