Molecule SMILES: CCC1CC(=O)CN1C
Rotational constants A, B, C (GHz): 2.03519, 1.36132, 0.9675
Dipole moment mu (Debye): 2.5195
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1327.5503
Zero-point vibrational energy (Hartree): 0.193337
Internal energy at 0 K (Hartree): -404.3688
Internal energy at 298.15 K (Hartree): -404.359109
Enthalpy at 298.15 K (Hartree): -404.358165
Free energy at 298.15 K (Hartree): -404.403798
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -2064.1324971631
Atomization energy at 298.15 K (kcal/mol): -2077.6038603751
Atomization enthalpy at 298.15 K (kcal/mol): -2090.051756408
Atomization free energy at 298.15 K (kcal/mol): -1916.4746093911