Molecule SMILES: CC1C(CO)N1C1CC1
Rotational constants A, B, C (GHz): 1.90146, 1.42485, 0.94956
Dipole moment mu (Debye): 2.5756
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1333.382
Zero-point vibrational energy (Hartree): 0.192601
Internal energy at 0 K (Hartree): -404.29078
Internal energy at 298.15 K (Hartree): -404.2807
Enthalpy at 298.15 K (Hartree): -404.279756
Free energy at 298.15 K (Hartree): -404.32654
Heat capacity at 298.15 K (cal/mol K): 37.013
Atomization energy at 0 K (kcal/mol): -2015.174244983
Atomization energy at 298.15 K (kcal/mol): -2028.4015071941
Atomization enthalpy at 298.15 K (kcal/mol): -2040.849403227
Atomization free energy at 298.15 K (kcal/mol): -1867.9945190691