Molecule SMILES: CCC(O)C1CN2CC12
Rotational constants A, B, C (GHz): 3.45969, 0.95789, 0.85655
Dipole moment mu (Debye): 1.657
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1442.6771
Zero-point vibrational energy (Hartree): 0.193834
Internal energy at 0 K (Hartree): -404.29918
Internal energy at 298.15 K (Hartree): -404.289734
Enthalpy at 298.15 K (Hartree): -404.28879
Free energy at 298.15 K (Hartree): -404.333669
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -2020.445320583
Atomization energy at 298.15 K (kcal/mol): -2034.0704235
Atomization enthalpy at 298.15 K (kcal/mol): -2046.518319533
Atomization free energy at 298.15 K (kcal/mol): -1872.46803073