Molecule SMILES: CN1CCN2CC2C1=O
Rotational constants A, B, C (GHz): 2.62671, 1.69189, 1.1267
Dipole moment mu (Debye): 3.2531
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1093.9534
Zero-point vibrational energy (Hartree): 0.161278
Internal energy at 0 K (Hartree): -419.214236
Internal energy at 298.15 K (Hartree): -419.205995
Enthalpy at 298.15 K (Hartree): -419.20505
Free energy at 298.15 K (Hartree): -419.247227
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1818.880644657
Atomization energy at 298.15 K (kcal/mol): -1830.595610178
Atomization enthalpy at 298.15 K (kcal/mol): -1841.263890687
Atomization free energy at 298.15 K (kcal/mol): -1689.711682061