Molecule SMILES: OC1CCN2CC2C1=O
Rotational constants A, B, C (GHz): 2.16066, 1.86128, 1.37865
Dipole moment mu (Debye): 1.7789
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 998.6285
Zero-point vibrational energy (Hartree): 0.14899
Internal energy at 0 K (Hartree): -439.075086
Internal energy at 298.15 K (Hartree): -439.067187
Enthalpy at 298.15 K (Hartree): -439.066243
Free energy at 298.15 K (Hartree): -439.107381
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1743.833705802
Atomization energy at 298.15 K (kcal/mol): -1754.874726657
Atomization enthalpy at 298.15 K (kcal/mol): -1764.95063867
Atomization free energy at 298.15 K (kcal/mol): -1620.965561075