Molecule SMILES: CC(O)CC1C2CCN12
Rotational constants A, B, C (GHz): 3.49125, 0.93237, 0.85754
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1453.8463
Zero-point vibrational energy (Hartree): 0.193844
Internal energy at 0 K (Hartree): -404.29894
Internal energy at 298.15 K (Hartree): -404.289546
Enthalpy at 298.15 K (Hartree): -404.288602
Free energy at 298.15 K (Hartree): -404.333563
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -2020.2947184231
Atomization energy at 298.15 K (kcal/mol): -2033.952451808
Atomization enthalpy at 298.15 K (kcal/mol): -2046.400347841
Atomization free energy at 298.15 K (kcal/mol): -1872.4015147761