Molecule SMILES: CN1CC2C(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.39809, 1.58022, 1.2161
Dipole moment mu (Debye): 3.5538
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1080.8341
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -439.044549
Internal energy at 298.15 K (Hartree): -439.036014
Enthalpy at 298.15 K (Hartree): -439.035069
Free energy at 298.15 K (Hartree): -439.078065
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1724.6714634691
Atomization energy at 298.15 K (kcal/mol): -1735.3133886001
Atomization enthalpy at 298.15 K (kcal/mol): -1745.388673104
Atomization free energy at 298.15 K (kcal/mol): -1602.569507231