Molecule SMILES: CN1CCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.92623, 1.41481, 1.05515
Dipole moment mu (Debye): 3.2617
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1167.5249
Zero-point vibrational energy (Hartree): 0.171887
Internal energy at 0 K (Hartree): -403.151925
Internal energy at 298.15 K (Hartree): -403.143582
Enthalpy at 298.15 K (Hartree): -403.142638
Free energy at 298.15 K (Hartree): -403.185021
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1928.384102702
Atomization energy at 298.15 K (kcal/mol): -1940.924242558
Atomization enthalpy at 298.15 K (kcal/mol): -1952.186146581
Atomization free energy at 298.15 K (kcal/mol): -1792.903654584